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2-[3,5-Bis-(4-fluoro-phen-yl)-4,5-dihydro-1H-pyrazol-1-yl]-4,6-bis(4-fluoro-phenyl)pyrimidine.

ABSTRACT: In the title compound, C(31)H(20)F(4)N(4), the pyrazole ring adopts an envelope conformation and forms a dihedral angle of 9.91?(6)° with the adjacent pyrimidine ring. The pyrimidine ring forms dihedral angles of 9.23?(6) and 2.16?(5)° with its adjacent fluoro-substituted benzene rings, whereas these angles are 88.22?(6) and 9.66?(6)° for the pyrazole ring and its adjacent benzene rings. In the crystal, mol-ecules are linked by C-H?F hydrogen bonds into ribbons along [01-1]. The crystal packing is further stabilized by C-H?? and by ?-? inter-actions, with centroid-centroid distances of 3.7428?(7) and 3.7630?(6)?Å.

SUBMITTER: Fun HK

PROVIDER: S-EPMC3297871 | biostudies-other | 2012 Mar

REPOSITORIES: biostudies-other

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2-[3,5-Bis-(4-fluoro-phen-yl)-4,5-dihydro-1H-pyrazol-1-yl]-4,6-bis(4-fluoro-phenyl)pyrimidine.

Fun Hoong-Kun HK Chia Tze Shyang TS Samshuddin S S Samshuddin S S Narayana B B Sarojini B K BK

Acta crystallographica. Section E, Structure reports online 20120224 Pt 3

In the title compound, C(31)H(20)F(4)N(4), the pyrazole ring adopts an envelope conformation and forms a dihedral angle of 9.91 (6)° with the adjacent pyrimidine ring. The pyrimidine ring forms dihedral angles of 9.23 (6) and 2.16 (5)° with its adjacent fluoro-substituted benzene rings, whereas these angles are 88.22 (6) and 9.66 (6)° for the pyrazole ring and its adjacent benzene rings. In the crystal, mol-ecules are linked by C-H⋯F hydrogen bonds into ribbons along [01-1]. The crystal packing ...[more]

PMID: 22412674

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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 ??? stacking inter-actions [centroid-centroid distance = 3.7508?(13)?Å], forming a three-dimensional network.

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

Project description:In the title compound, C(21)H(16)F(2)N(2), the dihedral angle between the fluoro-phenyl groups is 66.34?(8)°, and the dihedral angle between the envelope-configured pyrazole group (N/N/C/C/C) and the benzene ring is 11.50?(9)°. The dihedral angles between the benzene and the two fluoro-substituted phenyl groups are 77.7?(6) and 16.7?(5)°. Weak C-H?? interactions contribute to the stability of the crystal structure.

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Project description:In the title compound, C(35)H(32)N(4)O(4), 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 meth-oxy-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 ?-? inter-actions, 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 -CH(2)- carbon.

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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 ?-? stacking inter-actions [centroid-centroid distances = 3.774?(4) and 3.716?(7)?Å] are observed.

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Project description:In the title mol-ecule, C(16)H(12)F(2)N(2)O, the pyrazole ring adopts a slight envelope conformation with the methyl-ene C atom deviating by 0.114?(3)?Å from the mean plane of the other four atoms [maximum deviation = 0.021?(3)?Å]. The dihedral angles between the four essentially planar atoms of the pyrazole ring and the fluoro-substituted benzene rings are 2.6?(2) and 82.2?(2)°. The dihedral angle between the two benzene rings is 83.7?(2)°. The crystal packing is stabilized by weak inter-molecular C-H?O hydrogen bonds.

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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.

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3,5-Bis(4-methyl-phen-yl)-1-phenyl-4,5-dihydro-1H-pyrazole.

Project description:In the title compound, C(23)H(22)N(2), the dihedral angle between the methyl-benzene groups is 77.62 (6)°, and the dihedral angle between the envelope-shaped pyrazole ring [in which one C atom displaced by 0.109 (1) Å from the mean plane of the other four atoms] and the phenyl ring is 17.57 (7)°. The dihedral angles between the phenyl ring and the two methyl-benzene rings are 13.24 (6) and 81.02 (7)°. In the crystal, weak C-H⋯π inter-actions link the mol-ecules.

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3,5-Bis(4-fluoro-phen-yl)-1-(4-nitro-phen-yl)-4,5-dihydro-1H-pyrazole.

Project description:In the title compound, C(21)H(15)F(2)N(3)O(2), a pyrazole derivative bearing three aromatic substituents, the central five-membered heterocyclic ring makes dihedral angles of 1.77?(14), 3.68?(13) and 72.15?(14)° with the three benzene rings. In the crystal, C-H?O and C-H?F inter-actions connect the mol-ecules into double layers parallel to the bc plane.

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

Project description: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].

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3,5-Bis(4-meth-oxy-phen-yl)-1-phenyl-4,5-dihydro-1H-pyrazole.

Project description:In the title compound, C(23)H(22)N(2)O(2), the central pyrazole ring is nearly planar (r.m.s. deviation = 0.046?Å) and it makes a dihedral angle of 18.5?(2)° with the phenyl ring. The dihedral angles between the phenyl and the two meth-oxy-substituted phenyl rings are 26.2?(2) and 80.6?(2)°. The crystal structure is stabilized by C-H?? stacking inter-actions and weak ?-? inter-actions [centriod-centroid distance = 3.891?(2)?Å].

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