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1.  1-[3-(4-Chloro­phen­yl)-5-(4-meth­oxy­phen­yl)-4,5-dihydro-1H-pyrazol-1-yl]butan-1-one 
In the title compound, C20H21ClN2O2, the benzene rings form dihedral angles of 6.35 (5) and 81.82 (5)° with the mean plane of the 4,5-dihydro-1H-pyrazole ring (r.m.s. deviation = 0.145 Å). This latter ring adopts an envelope conformation with the CH grouping as the flap. The dihedral angle between the benzene rings is 75.63 (4)°. In the crystal, mol­ecules are linked by C—H⋯Cl and C—H⋯O hydrogen bonds into chains along [-201]. The crystal structure also features C—H⋯π inter­actions.
doi:10.1107/S1600536812009105
PMCID: PMC3343949  PMID: 22590030
2.  6-(4-Chloro­phen­yl)-2-(4-meth­oxy­phen­yl)-6,7-dihydro-4H-pyrazolo­[5,1-c][1,4]oxazine 
In the title compound, C19H17ClN2O2, the pyrazole ring is almost planar with a maximum deviation of 0.009 (3) Å and makes a dihedral angle of 8.96 (9)° with the oxazine ring. The dihedral angles between the pyrazole ring and the chlorine- and meth­oxy-substituted benzene rings are 50.95 (8) and 13.24 (9)°, respectively. An inter­molecular C—H⋯N hydrogen bond links the mol­ecules into infinite chains along the a axis. The crystal structure is further stabilized by C—H⋯π inter­actions.
doi:10.1107/S1600536811025906
PMCID: PMC3212334  PMID: 22090991
3.  1-[5-(2-Chloro­phen­yl)-5-hy­droxy-3-methyl-4,5-dihydro-1H-pyrazol-1-yl]­ethanone 
The title compound, C12H13ClN2O2, crystallizes with two independent but very similar mol­ecules (A and B) in the asymmetric unit. The pyrazole ring in each mol­ecule has an envelope conformation. The dihedral angle between the pyrazole ring mean plane and the benzene ring is 86.07 (14)° in A and 85.99 (14)° in B. In the crystal, the A and B mol­ecules are linked via a pair of O—H⋯O hydrogen bonds, forming dimers. These dimers are further linked via C—H⋯O inter­actions to form –A–B–A–B– chains propagating along the c-axis direction.
doi:10.1107/S1600536812007283
PMCID: PMC3297897  PMID: 22412700
4.  4′-(4-Chloro­phen­yl)-3′-(4-meth­oxy­phen­yl)-3,4-dihydro-1H,4′H-spiro­[acridine-2,5′-isoxazol]-1-one 
In the title compound, C28H21ClN2O3, the quinoline ring system is essentially planar with a maximum deviation of 0.0436 (17) Å. The isoxazole and cyclo­hexane rings adopt envelope conformations. The isoxazole ring is almost orthogonal to both the quinoline ring system and the cyclo­hexane ring, making dihedral angles of 85.75 (8) and 81.46 (9) °, respectively. The O atom deviates signifigantly from the six-membered carbocyclic ring by 0.3947 (16) Å. In the crystal, mol­ecules are linked into inversion dimers via pairs of C—H⋯O inter­actions, resulting in R 2 2(24) ring motifs.
doi:10.1107/S1600536812042523
PMCID: PMC3515270  PMID: 23284490
5.  1-[5-(4-Chloro­phen­yl)-3-(4-hy­droxy­phen­yl)-4,5-dihydro-1H-pyrazol-1-yl]­ethanone 
In the title compound, C17H15ClN2O2, the benzene rings form dihedral angles of 89.56 (5) and 5.87 (5)° with the mean plane of the pyrazoline ring (r.m.s. deviation = 0.084 Å). The dihedral angle between the two benzene rings is 87.57 (5)°. In the crystal, mol­ecules are linked by O—H⋯O and C—H⋯O hydrogen bonds into a helical chain along the c axis. Between the chains weak C—H⋯N and C—H⋯O inter­actions are present. The crystal studied was an inversion twin with a domain ratio of 0.72 (4):0.28 (4).
doi:10.1107/S1600536812006885
PMCID: PMC3297879  PMID: 22412682
6.  4-{2-[2-(4-Chloro­benzyl­idene)hydrazinyl­idene]-3,6-dihydro-2H-1,3,4-thia­diazin-5-yl}-3-(4-meth­oxy­phen­yl)sydnone 
The title compound, C19H15ClN6O3S, exists in trans and cis configurations with respect to the acyclic C=N bonds. The 3,6-dihydro-2H-1,3,4-thia­diazine ring adopts a half-boat conformation. The sydnone ring is approximately planar [maximum deviation = 0.013 (1) Å] and forms dihedral angles of 34.76 (4) and 48.67 (4)° with the benzene rings. An intra­molecular C—H⋯O hydrogen bond stabilizes the mol­ecular structure and forms an S(6) ring motif. In the crystal packing, inter­molecular N—H⋯N hydrogen bonds link centrosymmetrically related mol­ecules into dimers, generating R 2 2(8) ring motifs. The dimers are then linked into a three-dimensional network by inter­molecular C—H⋯O and C—H⋯Cl hydrogen bonds, and by C—H⋯π inter­actions. Further stabilization is provided by π–π inter­actions involving the sydnone rings, with centroid–centroid separations of 3.4198 (5) Å.
doi:10.1107/S1600536811013900
PMCID: PMC3089192  PMID: 21754480
7.  (1S,3′S,3a′R,6′S)-6′-(2-Chloro­phen­yl)-3′-[(2R,3S)-1-(4-meth­oxy­phen­yl)-4-oxo-3-phenyl­azetidin-2-yl]-2-oxo-3′,3′a,4′,6′-tetra­hydro-2H,2′H-spiro­[ace­naphthyl­ene-1,1′-pyrrolo­[1,2-c][1,3]thia­zole]-2′,2′-dicarbo­nitrile 
The mol­ecular conformation of the title compound, C41H29ClN4O3S, is stabilized by intra­molecular C—H⋯O and C—H⋯Cl hydrogen bonds. The thia­zole ring adopts an envelope conformation with the N atom as the flap, while the pyrrolidine ring has a twisted conformation on the N—C bond involving the spiro C atom. The β la­ctam ring makes dihedral angles of 39.74 (15) and 16.21 (16)° with the mean planes of the thia­zole and pyrrolidine rings, respectively. The thia­zole ring mean plane makes dihedral angles of 23.79 (13) and 70.88 (13) ° with the pyrrolidine and cyclo­pentane rings, respectively, while the pyrrolidine ring makes a dihedral angle of 85.63 (13)° with the cyclo­pentane ring. The O atom attached to the β la­ctam ring deviates from its mean plane by 0.040 (2) Å, while the O atom attached to the cyclo­pentane ring deviates from its mean plane by 0.132 (2) Å. In the crystal, mol­ecules are linked by C—H⋯O hydrogen bonds, forming chains along [010], and C—H⋯π and π-π inter­actions [centroid-centroid distance = 3.6928 (17) Å].
doi:10.1107/S1600536813009276
PMCID: PMC3648279  PMID: 23723899
8.  2-[3,5-Bis(4-meth­oxy­phen­yl)-4,5-di­hydro-1H-pyrazol-1-yl]-4,6-bis­(4-meth­oxy­phen­yl)pyrimidine 
In the title compound, C35H32N4O4, the pyrazole ring forms a dihedral angle of 15.04 (8)° with the adjacent pyrimidine ring. The pyrimidine ring forms dihedral angles of 9.95 (8) and 1.86 (7)° with its adjacent meth­oxy-substituted benzene rings, whereas the equivalent angles are 80.24 (9) and 11.55 (9)° for the pyrazole ring and its adjacent benzene rings. The crystal packing features π–π inter­actions, the centroid–centroid distance between the pyrimidine and methoxyphenyl rings being 3.604 (1) Å. The pyrazole ring is nearly planar, with a maximum deviation of 0.020 (3) Å for the –CH2– carbon.
doi:10.1107/S1600536812030516
PMCID: PMC3414322  PMID: 22904855
9.  3-(4-Chloro­phen­yl)-5-(4-eth­oxy­phen­yl)-4,5-dihydro-1H-pyrazole-1-carbothio­amide ethanol monosolvate 
The asymmetric unit of the title compound, C18H18ClN3OS·C2H5OH, comprises a pyrazoline derivative and an ethanol solvent mol­ecule. In the mol­ecule of the pyrazoline derivative, the pyrazole ring adopts an envelope conformation with the C atom bearing the eth­oxy­phenyl substituent as the flap. The dihedral angle between the benzene rings is 74.22 (7)°. The eth­oxy group is coplanar with the attached benzene ring [C—O—C—Cmeth­yl = 175.50 (11)° and r.m.s. deviation = 0.0459 (1) Å for the nine non-H atoms]. In the crystal, the pyrazoline mol­ecules are linked by N—H⋯Oeth­oxy hydrogen bonds into chains along the c axis and are further linked with the solvent ethanol mol­ecules by N—H⋯Oethanol and Oethanol—H⋯S hydrogen bonds. C—H⋯π inter­actions are also present.
doi:10.1107/S1600536813005369
PMCID: PMC3629506  PMID: 23634024
10.  1-{3-(4-Chloro­phen­yl)-5-[4-(propan-2-yl)phen­yl]-4,5-di­hydro-1H-pyrazol-1-yl}ethanone 
In the title compound, C20H21ClN2O, the dihedral angles between the pyrazole ring (r.m.s. deviation = 0.049 Å) and the benzene and chloro­benzene rings are 84.65 (10) and 3.35 (10)°, respectively. In the crystal, inversion dimers linked by pairs of weak C—H⋯O inter­actions generate R 2 2(16) loops. Weak π–π stacking inter­actions [centroid–centroid distance = 3.8490 (11) Å] are also observed.
doi:10.1107/S1600536814013348
PMCID: PMC4120582  PMID: 25161567
11.  4-[2-(2-Meth­oxy­phen­yl)hydrazinyl­idene]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazole-1-carbothio­amide 
In the title mol­ecule, C12H13N5O2S, a bifurcated intra­molecular N—H⋯O(O) hydrogen bond forms two S(6) ring motifs. The benzene ring forms a dihedral angle of 14.36 (11)° with the pyrazole ring. In the crystal, pairs of N—H⋯S hydrogen bonds form centrosymmetric dimers, generating R 2 2(8) ring motifs, which stack along the b axis.
doi:10.1107/S1600536811037883
PMCID: PMC3201502  PMID: 22065021
12.  N-[2-({[1-(4-Chloro­phen­yl)-1H-pyrazol-3-yl]­oxy}meth­yl)phen­yl]-N-meth­oxy­hydrazinecarboxamide 
In the title compound, C18H18ClN5O3, the hydrazinecarboxamide N—N—C(O)—N unit is nearly planar [maximum deviation = 0.074 (2) Å] and is inclined at a dihedral angle of 57.43 (7)° with respect to the plane of the attached benzene ring. The chloro­phenyl group makes dihedral angles of 19.71 (7) and 34.07 (6)° with the pyrazole and benzene rings, respectively. In the crystal, pairs of N—H⋯O hydrogen bonds link the mol­ecules into inversion dimers that are further linked into chains along the a-axis direction by N—H⋯N hydrogen bonds. In addition, π–π stacking inter­actions are observed between benzene rings [centroid–centroid distance = 3.680 (1) Å].
doi:10.1107/S1600536812038214
PMCID: PMC3470263  PMID: 23125707
13.  Methyl N-[(4-chloro­phen­yl)(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-4-yl­idene)meth­yl]glycinate 
The title compound, C20H18ClN3O3, is in an enamine–keto form, stabilized by two strong intra­molecular N—H⋯O hydrogen bonds. The pyrazole ring is oriented at dihedral angles of 4.13 (3) and 85.60 (3)° with respect to the aromatic rings. The dihedral angle between the aromatic rings is 81.79 (3)°. In the crystal structure, inter­molecular C—H⋯O hydrogen bonds link the mol­ecules into double chains, which are further linked by weak C—H⋯π inter­actions, forming a two-dimensional network.
doi:10.1107/S1600536809027858
PMCID: PMC2977320  PMID: 21583631
14.  3-(4-Amino­phen­yl)-5-(4-meth­oxy­phen­yl)-4,5-di­hydro-1H-pyrazole-1-carbo­thio­amide 
In the mol­ecule of title pyrazoline derivative, C17H18N4OS, the pyrazole ring adopts an envelope conformation with the flap atom, which bears the meth­oxy­phenyl substituent, displaced by 0.0750 (12) Å from the plane through the other ring atoms. The two substituted benzene rings make a dihedral angle of 70.59 (6)°. The meth­oxy group is twisted slightly with respect to the attached benzene ring [Cmeth­yl—O—C—C torsion angle = −8.84 (15)°]. An intra­molecular N—H⋯N hydrogen bond occurs. In the crystal, the pyrazoline mol­ecules are linked by N—H⋯O and N—H⋯S hydrogen bonds into zigzag layers parallel to the bc plane and stacked along the a axis by π–π inter­actions with centroid–centroid distances of 3.4690 (7) and 3.5792 (7) Å. C—H⋯π inter­actions are also present.
doi:10.1107/S1600536813018096
PMCID: PMC3793732  PMID: 24109319
15.  Dimethyl 4-[3-(4-meth­oxy­phen­yl)-1-phenyl-1H-pyrazol-4-yl]-2,6-dimethyl-1,4-dihydro­pyridine-3,5-dicarboxyl­ate dihydrate 
In the title compound, C27H27N3O5·2H2O, the dihydro­pyridine ring adopts a flattened boat conformation. The central pyrazole ring is essentially planar [maximum deviation of 0.003 (1) Å] and makes dihedral angles of 50.42 (6) and 26.44 (6)° with the benzene rings. In the crystal, mol­ecules are linked via N—H⋯O, O—H⋯O, O—H⋯N and C—H⋯O hydrogen bonds into two-dimensional networks parallel to the bc plane. The crystal structure is further consolidated by weak C—H⋯π inter­actions.
doi:10.1107/S1600536812027936
PMCID: PMC3394006  PMID: 22798871
16.  Methyl (2Z)-2-(2-fluoro-4-meth­oxy­benzyl­idene)-5-(4-meth­oxy­phen­yl)-7-methyl-3-oxo-2,3-dihydro-5H-[1,3]thia­zolo[3,2-a]pyrimidine-6-carboxyl­ate 
The asymmetric unit of the title compound, C24H21FN2O5S, consists of two crystallographically independent mol­ecules. In each mol­ecule, the central dihydro­pyrimidine ring is significantly puckered and adopts a conformation which is best described as an inter­mediate between a boat and a screw boat. The least-squares planes of the dihydro­pyrimidine rings are almost coplanar with the fluoro-substituted benzene rings, making dihedral angles of 9.04 (7) and 6.68 (7)°, and almost perpendicular to the meth­oxy-substituted benzene rings with dihedral angles of 89.23 (7) and 88.30 (7)°. In the mol­ecular structure, S(6) ring motifs are formed by C—H⋯O and C—H⋯S hydrogen bonds. In the crystal, mol­ecules are linked into a three-dimensional network by inter­molecular C—H⋯O and C—H⋯F hydrogen bonds. The crystal structure is further stabilized by a C—H⋯π inter­action.
doi:10.1107/S1600536811025141
PMCID: PMC3212305  PMID: 22090962
17.  [3-(4-Chloro­phen­yl)-5-hydr­oxy-5-phenyl-4,5-dihydro-1H-pyrazol-1-yl](3-pyrid­yl)methanone 
In the title compound, C21H16ClN3O2, the dihedral angles formed by the pyrazole ring with the pyridyl, phenyl­ene and phenyl rings are 6.80 (5), 9.23 (5) and 74.96 (5)°, respectively. The phenyl and phenyl­ene rings are inclined at 80.14 (2)°. Intra­molecular O—H⋯O and C—H⋯N hydrogen bonds generate S(6) ring motifs. The crystal packing is strengthened by short inter­molecular O—H⋯N, C—H⋯O hydrogen bonds and π–π stacking inter­actions with centroid–centroid distances of 3.6247 (5)–3.7205 (5) Å, together with inter­molecular short O⋯N contacts [2.7682 (11) Å]. Mol­ecules are linked into infinite chains along [100].
doi:10.1107/S1600536808037161
PMCID: PMC2959893  PMID: 21581336
18.  Diethyl 4-[2-(4-meth­oxy­phen­yl)-1H-pyrazol-3-yl]-2,6-dimethyl-1,4-dihydro­pyridine-3,5-dicarboxyl­ate 
In the title compound, C23H27N3O5, the pyrazole ring is inclined at dihedral angles of 38.16 (6) and 80.80 (6)°, respectively, to the least-squares planes of the benzene and dihydro­pyridine rings. In the crystal, adjacent mol­ecules are linked via a pair of N—H⋯N hydrogen bonds, forming an inversion dimer. The dimers are stacked in a column along the a axis through N—H⋯O hydrogen bonds. Intra- and inter­molecular C—H⋯N and C—H⋯O hydrogen bonds are also observed.
doi:10.1107/S1600536811017600
PMCID: PMC3120286  PMID: 21754799
19.  Diethyl 4-[5-(4-chloro­phen­yl)-1H-pyrazol-4-yl]-2,6-dimethyl-1,4-dihydro­pyridine-3,5-dicarboxyl­ate 
In the title compound, C22H24ClN3O4, intra­molecular C—H⋯O and C—H⋯N hydrogen bonds form S(9) and S(7) ring motifs, respectively. The 1,4-dihydro­pyridine ring adopts a flattened boat conformation. The benzene ring makes a dihedral angle of 33.36 (6)° with the pyrazole ring. In the crystal, pairs of N—H⋯N hydrogen bonds link the mol­ecules into inversion dimers. The dimers are stacked in column along the a axis through N—H⋯O and C—H⋯N hydrogen bonds. The crystal packing also features C—H⋯π inter­actions involving the pyrazole ring.
doi:10.1107/S160053681201344X
PMCID: PMC3344438  PMID: 22590200
20.  3-[Hy­droxy(3-meth­oxy­phen­yl)methyl­idene]-2-(2-oxo-2-phenyl­eth­yl)-3,4-dihydro-2H-1λ6,2-benzothia­zine-1,1,4-trione 
In the title mol­ecule, C24H19NO6S, the heterocyclic thia­zine ring adopts a half-chair conformation with the S and N atoms displaced by 0.180 (5) and 0.497 (5) Å, respectively, on opposite sides of the mean plane formed by the remaining ring atoms. The benzene rings of the benzothia­zine unit and the meth­oxy­phenyl group are almost coplanar, with the dihedral angle between the mean planes of these rings being 5.9 (2)°, while the benzene ring of the 2-oxo-2-phenyl­ethyl group is inclined at 79.68 (11) and 81.01 (10)°, respectively, to these rings. The mol­ecular structure is consolidated by intra­molecular O—H⋯O and C—H⋯N inter­actions, and the crystal packing is stabilized by weak C—H⋯O hydrogen bonds.
doi:10.1107/S1600536812009002
PMCID: PMC3343951  PMID: 22590032
21.  1-(4-Chloro­phen­yl)-2-[4-hy­droxy-3-(3-meth­oxy­benzo­yl)-1,1-dioxo-2H-1λ6,2-benzothia­zin-2-yl]ethanone 
In the title mol­ecule, C24H18ClNO6S, the heterocyclic thia­zine ring adopts a half-chair conformation with the S and N atoms displaced by 0.406 (5) and 0.444 (5) Å, respectively, on opposite sides of the mean plane formed by the remaining ring atoms. The meth­oxy­benzoyl and the chloro­phenyl rings lie roughly parallel to each other, with a dihedral angle between the mean planes of these rings of 8.86 (10)°. The mol­ecular structure is consolidated by intra­molecular O—H⋯O and C—H⋯O inter­actions and the crystal packing is stabilized by inter­molecular O—H⋯O and C—H⋯Cl hydrogen bonds.
doi:10.1107/S160053681201029X
PMCID: PMC3344017  PMID: 22589926
22.  1-{3-(4-Chloro­phen­yl)-5-[4-(propan-2-yl)phen­yl]-4,5-di­hydro-1H-pyrazol-1-yl}propan-1-one 
In the title compound, C21H23ClN2O, the dihedral angle between the benzene rings is 83.2 (6)°, while the mean plane of the pyrazole ring [r.m.s. deviation = 0.043 (1) Å] makes dihedral angles of 3.4 (3) and 86.2 (1)° with the benzene rings. In the crystal, a pair of weak C—H⋯O inter­actions between the benzene ring and the propan-1-one group link the mol­ecules into an inversion dimer with an R 2 2(16) graph-set motif. In addition, a weak π–π stacking inter­action [centroid–centroid distance = 3.959 (4) Å] connects the dimers into a tape running along [201].
doi:10.1107/S1600536814013075
PMCID: PMC4120579  PMID: 25161555
23.  2-[5-(4-Meth­oxy­phen­yl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl]-6-methyl-1,3-benzothia­zole 
In the title compound, C24H21N3OS, the pyrazole ring makes dihedral angles of 5.40 (7) and 6.72 (8)° with the benzo[d]thiazole ring system and the benzene ring, respectively, and a dihedral angle of 85.72 (8)° with the meth­oxy-substituted benzene ring. In the crystal structure, the mol­ecules are linked by C—H⋯π inter­actions.
doi:10.1107/S1600536811033666
PMCID: PMC3200767  PMID: 22065664
24.  1-[5-(4-Meth­oxy­phen­yl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl]ethanone 
The title mol­ecule, C18H18N2O2, is V-shaped with the pyrazoline moiety being inclined to the adjacent phenyl ring by an angle of 6.49 (9)°, while the 4-meth­oxy-substituted ring is inclined to the pyrazoline ring by 82.99 (9)°. In the crystal, adjacent mol­ecules are linked by C—H⋯O inter­actions, forming chains propagating in [100]. There are also C—H⋯π inter­actions involving adjacent mol­ecules and those related by an inversion center.
doi:10.1107/S1600536810045861
PMCID: PMC3011559  PMID: 21589470
25.  5-(4-Meth­oxy­phen­yl)-3-(pyridin-2-yl)-4,5-dihydro-1H-pyrazole-1-carbothio­amide 
In the title compound, C16H16N4OS, the dihedral angle between the pyridine and benzene rings is 81.08 (6)°. The pyrazole ring makes dihedral angles of 12.36 (7) and 87.96 (6)°, respectively, with the pyridine and benzene rings. In the crystal, mol­ecules are linked by N—H⋯O and N—H⋯S hydrogen bonds and a weak C—H⋯S inter­action into a layer parallel to the ab plane. Weak C—H⋯π and π–π inter­actions [centroid–centroid distances = 3.7043 (9) and 3.8120 (7) Å] are also observed.
doi:10.1107/S1600536811050033
PMCID: PMC3239124  PMID: 22199972

Results 1-25 (258157)