Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

2-[3-(4-Chloro-phen-yl)-5-(4-fluoro-phen-yl)-4,5-di-hydro-1H-pyrazol-1-yl]-5-[(4-fluoro-phen-yl)diazen-yl]-4-methyl-thia-zole.

ABSTRACT: The mol-ecule of the title compound, C₂₅H₁₈ClF₂N₅S, comprises almost co-planar fluoro-phenyl, methyl-thia-zolyl, pyrazolyl and chloro-phenyl rings with the second fluoro-phenyl ring almost perpendicular to this plane. One fluoro-phenyl group is disordered over two components of occupancy ratio 0.767 (10):0.233 (10) related by a 24.2 (8)° twist. In the crystal, two mol-ecules related by inversion symmetry are linked by a pair of C-H⋯F contacts in an R(8)₂ ² geometry.

SUBMITTER: Alanazi SA

PROVIDER: S-EPMC9462218 | biostudies-literature | 2020 May

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

2-[3-(4-Chloro-phen-yl)-5-(4-fluoro-phen-yl)-4,5-di-hydro-1H-pyrazol-1-yl]-5-[(4-fluoro-phen-yl)diazen-yl]-4-methyl-thia-zole.

Alanazi Saud A SA Abdel-Wahab Bakr F BF Hegazy Amany S AS Kariuki Benson M BM El-Hiti Gamal A GA

IUCrData 20200529 Pt 5

The mol-ecule of the title compound, C25H18ClF2N5S, comprises almost co-planar fluoro-phenyl, methyl-thia-zolyl, pyrazolyl and chloro-phenyl rings with the second fluoro-phenyl ring almost perpendicular to this plane. One fluoro-phenyl group is disordered over two components of occupancy ratio 0.767 (10):0.233 (10) related by a 24.2 (8)° twist. In the crystal, two mol-ecules related by inversion symmetry are linked by a pair of C-H⋯F contacts in an ...[more]

PMID: 36337147

Similar Datasets

5-Methyl-4-(5-methyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-phenyl-1H-pyrazol-3(2H)-one

Project description:The crystal structure of bispyrazolone, recrystallized from DMSO, indicates that the enamine tautomer is favored. The title compound, C20H18N4O2, known as bispyrazolone, was crystallized from dimethyl sulfoxide. The structure has orthorhombic (Pbca) symmetry at 150 K, and displays both intra- and intermolecular hydrogen bonding through C—H⋯O and N—H⋯O contacts, respectively. None of the phenyl and pyrazolone rings in the molecule are coplanar. The dihedral angle between the pyrazolone rings is 66.18 (5)°.

| S-EPMC9462187 | biostudies-literature

4-(1,3-Diphenyl-4,5-dihydro-1H-pyrazol-5-yl)-1,3-diphenyl-1H-pyrazole.

Project description:The title compound, C(30)H(24)N(4), contains two pyrazole rings and four phenyl rings. The pyrazole rings are essentially planar, with maximum deviations of 0.003 (1) and 0.066 (1) Å and make a dihedral angle of 73.43 (6)°. The two pyrazole rings make dihedral angles of 40.08 (6), 9.28 (6), 15.78 (8) and 17.25 (7)° with their attached phenyl rings. In the crystal, there are no significant inter-molecular hydrogen-bonding inter-actions. The crystal structure is stabilized by C-H⋯π inter-actions.

| S-EPMC3247563 | biostudies-literature

4-[3,4-Dimethyl-1-(4-methyl-phen-yl)-5-oxo-4,5-dihydro-1H-pyrazol-4-yl]-3,4-dimethyl-1-(4-methyl-phen-yl)-4,5-dihydro-1H-pyrazol-5-one.

Project description:In the title compound, C(24)H(26)N(4)O(2), the complete mol-ecule is generated by the application of twofold symmetry. The pyrazole ring is approximately planar [r.m.s. deviation = 0.026 Å] and the benzene ring is twisted out of this plane [dihedral angle = 21.94 (7)°]. A twist in the mol-ecule about the central C-C bond [1.566 (3) Å] is also evident [C-C-C-C torsion angle = 44.30 (14)°]. Supra-molecular layers in the bc plane are formed in the crystal packing via C-H⋯O and C-H⋯π inter-actions.

| S-EPMC3343962 | biostudies-literature

1-[3,5-Bis(4-chloro-phen-yl)-4,5-dihydro-1H-pyrazol-1-yl]ethanone.

Project description:In the title compound, C(17)H(14)Cl(2)N(2)O, the dihedral angles between the pyrazole ring and the mean planes of the benzene and chloro-substituted benzene rings are 75.97 (1) and 16.63 (1)° respectively. In the crystal, two weak C-H⋯O inter-molecular hydrogen bonds and π-π stacking inter-actions [centroid-centroid distances = 3.774 (4) and 3.716 (7) Å] are observed.

| S-EPMC3007262 | biostudies-literature

1-[3,5-Bis(4-fluoro-phen-yl)-4,5-dihydro-1H-pyrazol-1-yl]ethanone.

Project description:In the asymmetric unit of the title compound, C(17)H(14)F(2)N(2)O, there are three independent mol-ecules (A, B and C) which differ slightly in the relative orientations of the two fluoro-phenyl rings. In mol-ecules A and C one of the fluoro-phenyl rings is disordered over two positions, with occupancy ratios of 0.72 (2):0.28 (2) for mol-ecule A and 0.67 (2):0.33 (2) for mol-ecule C. The dihedral angle between the two fluoro-phenyl rings in the independent mol-ecules lie in the range 70.3 (3)-84.0 (3)°. In the crystal structure, the mol-ecules are linked via inter-molecular C-H⋯O and C-H⋯F hydrogen bonds and π⋯π stacking inter-actions [centroid-centroid distance = 3.7508 (13) Å], forming a three-dimensional network.

| S-EPMC2983722 | biostudies-literature

1-[5-(Anthracen-9-yl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl]ethanone.

Project description:In the title compound, C(25)H(20)N(2)O, the pyrazoline ring is nearly planar [maximum atomic deviation = 0.0254 (17) Å]; but the anthracene ring system is distorted from a coplanar structure [maximum atomic deviation = 0.181 (3) Å], the dihedral angle between the outer benzene rings being 10.68 (13)°. The pyrazoline ring is almost perpendicular to the mean plane of the anthracene ring system [dihedral angle = 76.94 (8)°], but nearly coplanar with the phenyl ring [dihedral angle = 1.63 (7)°]. π-π stacking is observed between parallel benzene rings of adjacent anthracene units, the face-to-face distance being 3.27 (3) Å. Weak intra-molecular C-H⋯N hydrogen bonding also occurs.

| S-EPMC3050129 | biostudies-literature

3,5-Diphenyl-1-(quinolin-2-yl)-4,5-dihydro-1H-pyrazol-5-ol.

Project description:In the title compound, C(24)H(19)N(3)O, the pyrazole ring is close to being planar (r.m.s. deviation of the five fitted atoms = 0.062?Å), and each of the N-bound quinoline ring [dihedral angle = 9.90?(7)°] and the C-bound phenyl ring in the 3-position is close to being coplanar [dihedral angle = 8.87?(9)°]. However, the phenyl ring in the 5-position forms a dihedral angle of 72.31?(9)°. The hy-droxy group forms an intra-molecular hydrogen bond to the quinoline N atom. In the crystal, mol-ecules are connected into supra-molecular layers two mol-ecules thick in the bc plane by C-H?O and C-H?? inter-actions.

| S-EPMC3414180 | biostudies-literature

3-(5-Oxo-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl)benzonitrile.

Project description:In the title compound, C(16)H(11)N(3)O, the dihedral angles between the 3-cyano-benzene and benzene planes and the 1H-pyrazol-5(4H)-one plane are 4.97 (9) and 9.91 (9)°, respectively.

| S-EPMC3394021 | biostudies-literature

1-[3-(Anthracen-9-yl)-5-(pyridin-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]ethanone.

Project description:In the title compound, C(24)H(19)N(3)O, the pyrazoline ring adopts an envelope conformation with the C atom linking to the pyridine ring as the flap. The mean plane of the pyrazoline ring makes dihedral angles of 85.54 (4) and 81.66 (3)° with the pyridine ring and the anthracene ring system, respectively. In the crystal, mol-ecules are linked by C-H⋯O hydrogen bonds. In addition, weak π-π inter-actions [centroid-centroid distances = 3.695 (3)-3.850 (7) Å] are observed.

| S-EPMC3344501 | biostudies-literature

1-[3-(4-Fluoro-phen-yl)-5-phenyl-4,5-dihydro-1H-pyrazol-1-yl]ethanone.

Project description:In the title compound, C(17)H(15)FN(2)O, the pyrazoline ring adopts a flattened envelope conformation. The dihedral angle between the fluoro-substituted benzene ring and the phenyl ring is 69.20 (5)°. In the crystal, a pair of C-H⋯O hydrogen bonds link neighbouring mol-ecules, forming an inversion dimer. The crystal structure is further consolidated by C-H⋯π inter-actions and by a π-π inter-action with a centroid-centroid distance of 3.7379 (6) Å.

| S-EPMC3435661 | biostudies-literature