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5-Bromo-2-[5-(4-nitro-phen-yl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl]pyrimidine.

ABSTRACT: In the title pyrazoline compound, C(19)H(14)BrN(5)O(2), the essentially planar pyrazoline and pyrimidine rings [maximum deviations = 0.013 (1) and 0.009 (1) Å, respectively] are inclined slightly to one another, making a dihedral angle of 10.81 (10)°. The nitro-benzene unit is almost perpendicular to the attached pyrazoline ring, as indicated by the dihedral angle of 84.61 (8)°. In the crystal structure, inter-molecular C-H⋯N contacts link the mol-ecules into dimers in an anti-parallel manner. These dimers are further linked into one-dimensional chains along the b axis via C-H⋯O contacts. The crystal structure is consolidated by three different inter-molecular π-π inter-actions [range of centroid-centroid distances = 3.5160 (11)-3.6912 (11) Å].

SUBMITTER: Goh JH

PROVIDER: S-EPMC2972095 | biostudies-literature |

REPOSITORIES: biostudies-literature

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5-(4-Bromo-phen-yl)-3-(4-fluoro-phen-yl)-1-phenyl-4,5-dihydro-1H-pyrazole.

Project description:In the title compound, C(21)H(16)BrFN(2), the fluoro-substituted benzene ring is disordered over two orientations about the C-F bond and the C-C bond between the benzene and pyrazole groups with a site-occupancy ratio of 0.516?(8):0.484?(8). The central pyrazole ring [maximum deviation = 0.035?(3)?Å] makes dihedral angles of 22.4?(2), 11.0?(2), 77.19?(16) and 7.44?(17)° with the two disorder components of the benzene ring, the bromo-substituted benzene ring and the phenyl ring, respectively. In the crystal, mol-ecules are linked into a layer parallel to the bc plane through C-H?? inter-actions.

| S-EPMC3435702 | 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?? inter-actions and by a ?-? inter-action with a centroid-centroid distance of 3.7379?(6)?Å.

| S-EPMC3435661 | biostudies-literature

1-{5-[4-(Hex-yloxy)phen-yl]-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl}ethanone.

Project description:The crystal structure of the title compound, C(23)H(28)N(2)O(2), is composed of discrete mol-ecules with bond lengths and angles quite typical for pyrazoline derivatives of this class. The plane containing the pyrazoline unit is nearly planar with the mean plane of the phenyl ring at the 3-position, making a dihedral angle of 1.96?(3)°. The crystal packing is stabilized by weak C-H?? inter-actions involving both of the aromatic rings.

| S-EPMC2983223 | biostudies-literature

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

Project description:The title mol-ecule, C(18)H(18)N(2)O(2), is V-shaped with the pyrazoline moiety being inclined to the adjacent phenyl ring by an angle of 6.49?(9)°, while the 4-meth-oxy-substituted ring is inclined to the pyrazoline ring by 82.99?(9)°. In the crystal, adjacent mol-ecules are linked by C-H?O inter-actions, forming chains propagating in [100]. There are also C-H?? inter-actions involving adjacent mol-ecules and those related by an inversion center.

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1-[5-(4-Bromo-phen-yl)-3-(4-fluoro-phen-yl)-4,5-dihydro-1H-pyrazol-1-yl]butan-1-one.

Project description:In the title compound, C(19)H(18)BrFN(2)O, the benzene rings form dihedral angles of 5.38?(7) and 85.48?(7)° with the mean plane of the 4,5-dihydro-1H-pyrazole ring (r.m.s. deviation = 0.0849?Å), which approximates to an envelope conformation with the -CH(2)- group as the flap. The dihedral angle between the benzene rings is 82.86?(7)°. In the crystal, C-H?F and C-H?O hydrogen bonds link the mol-ecules to form inversion dimers and together these generate chains along [011]. The crystal packing also features C-H?? inter-actions.

| S-EPMC3435682 | biostudies-literature

Methyl 2-{[(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-4-yl-idene)(4-nitro-phen-yl)meth-yl]amino}-3-phenyl-propano-ate.

Project description:The mol-ecule of the title compound, C(27)H(24)N(4)O(5), exists in the keto-enamine tautomeric form, stabilized by an intra-molecular N-H?O hydrogen bond. An intra-molecular C-H?·O hydrogen bond also occurs. In the crystal, C-H?O hydrogen bonds link the mol-ecules into chains.

| S-EPMC3344020 | biostudies-literature

1-[5-(Anthracen-9-yl)-3-(4-nitro-phen-yl)-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one.

Project description:In the title compound, C(25)H(19)N(3)O(3), steric repulsion between the methine H atom and one of the anthryl H atoms seems to be concomitant with the considerable distortion of the anthryl fragment from planarity. The side rings of the anthryl subtend an angle of 9.57?(8)°, which is an extreme value among the known reliably determined structures. This angle correlates with the length of the bond by which the anthryl is attached to the rest of the mol-ecule. In the anthryl fragment, the maximum deviation of one of the C atoms from the mean plane is 0.126?(3)?Å and regards the carrier C atom involved in the repulsion between the anthryl and the methine H atoms. The inter-planar angle between the pyrazoline ring and the anthryl fragment is 88.36?(5)° and that between the pyrazoline and 4-nitro-phenyl rings is 8.80?(15)°. Weak inter-molecular C-H?N, C-H?? and ?-? inter-actions [centroid-centroid distances of 3.7659?(17), 3.9477?(15) and 3.8972?(15)?Å] are pesent in the structure.

| S-EPMC3051795 | 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

2-[5-(4-Fluoro-phen-yl)-3-(4-methyl-phen-yl)-4,5-dihydro-1H-pyrazol-1-yl]-4-phenyl-1,3-thia-zole.

Project description:In the title compound, C25H20FN3S, two independent mol-ecules comprise the asymmetric unit, which differ in the relative orientation of the fluoro-benzene ring with respect to the pyrazole ring to which it is attached [dihedral angles = 89.39?(17) and 75.23?(16)° in the two mol-ecules]. Each pyrazole ring adopts an envelope conformation with the methine C atom being the flap atom. There are additional twists in the mol-ecules, e.g. between the five-membered rings [dihedral angles = 18.23?(16) and 17.84?(16)°] and between the thia-zole and attached phenyl ring [10.26?(16) and 20.87?(15)°]. Overall, each mol-ecule has a T-shape. In the crystal, mol-ecules are connected into a three-dimensional architecture by weak C-H?? inter-actions.

| S-EPMC3588500 | biostudies-literature

2-[3-(4-Chloro-phen-yl)-5-(4-fluoro-phenyl)-4,5-dihydro-1H-pyrazol-1-yl]-4-phenyl-1,3-thia-zole.

Project description:In the title compound, C24H17ClFN3S, the pyrazole ring is almost planar (r.m.s. deviation = 0.030?Å). With the exception of the methine-bound benzene ring, which forms a dihedral angle of 85.77?(13)° with the pyrazole ring, the remaining non-C atoms lie in an approximate plane (r.m.s. deviation = 0.084?Å) so that overall the mol-ecule has a T-shape. In the crystal, centrosymmetrically related mol-ecules are connected via ?-? inter-actions between pyrazole rings [centroid-centroid distance = 3.5370?(15)?Å] and these stack along the a axis with no specific inter-actions between them.

| S-EPMC3629623 | biostudies-literature

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