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(4-Chloro-phen-yl)[1-(4-methoxy-phen-yl)-3-(5-nitro-2-fur-yl)-1H-pyrazol-4-yl]methanone.

ABSTRACT: In the title compound, C(21)H(14)ClN(3)O(5), an intra-molecular C-H?O hydrogen bond generates an S(7) ring motif and the furan and pyrazole rings are almost coplanar, making a dihedral angle of 1.98?(5)°. The pyrazole ring is inclined at dihedral angles of 47.59?(4) and 7.27?(4)° to the chloro-phenyl and methoxy-phenyl groups, respectively. The nitro group is almost coplanar to its attached furan ring [dihedral angle = 2.03?(12)°]. In the crystal, inter-molecular C-H?O hydrogen bonds link the mol-ecules into a three-dimensional network. The crystal structure also features short inter-molecular O?N [2.8546?(12)?Å] and Cl?O [3.0844?(9)?Å] contacts as well as aromatic ?-? stacking inter-actions [centroid-centroid distance = 3.4367?(6)?Å].

SUBMITTER: Goh JH

PROVIDER: S-EPMC2979246 | biostudies-literature | 2010 Apr

REPOSITORIES: biostudies-literature

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(4-Chloro-phen-yl)[1-(4-methoxy-phen-yl)-3-(5-nitro-2-fur-yl)-1H-pyrazol-4-yl]methanone.

Goh Jia Hao JH Fun Hoong-Kun HK Nithinchandra Kalluraya B B Rai N Satheesh NS

Acta crystallographica. Section E, Structure reports online 20100414 Pt 5

In the title compound, C(21)H(14)ClN(3)O(5), an intra-molecular C-H⋯O hydrogen bond generates an S(7) ring motif and the furan and pyrazole rings are almost coplanar, making a dihedral angle of 1.98 (5)°. The pyrazole ring is inclined at dihedral angles of 47.59 (4) and 7.27 (4)° to the chloro-phenyl and methoxy-phenyl groups, respectively. The nitro group is almost coplanar to its attached furan ring [dihedral angle = 2.03 (12)°]. In the crystal, inter-molecular C-H⋯O hydrogen bonds link the mo ...[more]

PMID: 21579120

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[3-(5-Nitro-2-fur-yl)-1-phenyl-1H-pyrazol-4-yl](phen-yl)methanone.

Project description:In the title pyrazole compound, C(20)H(13)N(3)O(4), an intra-molecular C-H?O hydrogen bond generates a seven-membered ring, producing an S(7) ring motif. The essentially planar furan and pyrazole rings [maximum deviations of 0.002?(1) and 0.007?(1)?Å, respectively] are coplanar with each other, forming a dihedral angle of 3.06?(10)°. The pyrazole ring forms dihedral angles of 8.51?(9) and 56.81?(9)° with the two benzene rings. The nitro group is coplanar with the attached furan ring, as indicated by the dihedral angle of 2.5?(3)°. In the crystal packing, inter-molecular C-H?O hydrogen bonds link adjacent mol-ecules into two-mol-ecule-wide chains along the a axis. The crystal packing is further stabilized by weak inter-molecular C-H?? and ?-? inter-actions [centroid-centroid distance = 3.4441?(10)?Å].

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(4-Methyl-phen-yl)[3-(5-nitro-2-fur-yl)-1-phenyl-1H-pyrazol-4-yl]methanone.

Project description:In the title pyrazole compound, C(21)H(15)N(3)O(4), an intra-molecular C-H?O hydrogen bond generates an S(7) ring motif. The essentially planar furan and pyrazole rings [maximum atomic deviations of 0.011?(2) and 0.006?(2)?Å, respectively] make a dihedral angle of 9.21?(11)°. The nitro group is approximately coplanar with the attached furan ring, as indicated by the dihedral angle of 4.5?(2)°. In the crystal structure, inter-molecular C-H?O inter-actions form bifurcated hydrogen bonds, generating R(1) (2)(7) ring motifs. These hydrogen bonds link the mol-ecules into infinite chains along the a axis. The crystal structure is further stabilized by weak inter-molecular ?-? inter-actions [centroid-centroid distance = 3.4118?(10)?Å].

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(4-Methyl-phen-yl)[1-(4-methyl-phen-yl)-3-(5-nitro-2-fur-yl)-1H-pyrazol-4-yl]methanone.

Project description:In the title pyrazole compound, C(22)H(17)N(3)O(4), an intra-molecular C-H?O contact generates a seven-membered ring, producing an S(7) ring motif. The furan and pyrazole rings are essentially planar [maximum deviations = 0.004?(1) and 0.004?(2)?Å, respectively] and are almost coplanar, making a dihedral angle of 3.75?(10)°. One of the methyl-phenyl groups is inclined to the pyrazole ring, as indicated by the dihedral angle of 48.41?(9)°. In the crystal structure, mol-ecules are linked into chains along [10] by C-H?O contacts. The crystal structure is further stabilized by ?-? inter-actions [centroid-centroid distance = 3.4437?(10)?Å].

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[3-(4-Chloro-phen-yl)-5-hydr-oxy-5-phenyl-4,5-dihydro-1H-pyrazol-1-yl](3-pyrid-yl)methanone.

Project description:In the title compound, C(21)H(16)ClN(3)O(2), the dihedral angles formed by the pyrazole ring with the pyridyl, phenyl-ene and phenyl rings are 6.80 (5), 9.23 (5) and 74.96 (5)°, respectively. The phenyl and phenyl-ene rings are inclined at 80.14 (2)°. Intra-molecular O-H⋯O and C-H⋯N hydrogen bonds generate S(6) ring motifs. The crystal packing is strengthened by short inter-molecular O-H⋯N, C-H⋯O hydrogen bonds and π-π stacking inter-actions with centroid-centroid distances of 3.6247 (5)-3.7205 (5) Å, together with inter-molecular short O⋯N contacts [2.7682 (11) Å]. Mol-ecules are linked into infinite chains along [100].

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(4-Fluoro-phen-yl)[6-(2-fur-yl)-7-nitro-2,3,4,6,7,8-hexa-hydro-1H-pyrido[1,2-a]pyrimidin-9-yl]methanone.

Project description:In the title compound, C(19)H(18)FN(3)O(4), the fused pyridine and pyrimidine rings adopt half-chair conformations. The structure displays intra-molecular N-H?O and inter-molecular N-H?F hydrogen bonding.

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Crystal structure of [1-(3-chloro-phen-yl)-5-hy-droxy-3-methyl-1H-pyrazol-4-yl](p-tol-yl)methanone.

Project description:In the title compound C18H15ClN2O2, the dihedral angles between the central pyrazole ring and the pendant chloro-benzene and p-tolyl rings are 17.68?(10) and 51.26?(12)°, respectively. An intra-molecular O-H?O hydrogen bond is observed, which closes an S(6) ring.

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Crystal structure of (3,5-di-chloro-2-hy-droxy-phen-yl){1-[(naphthalen-1-yl)carbon-yl]-1H-pyrazol-4-yl}methanone.

Project description:The title compound, C21H12Cl2N2O3, is a 1,4-diaroyl pyrazole derivative and has three aromatic rings. The dihedral angles between the naphthalene ring system and the pyrazole ring, the pyrazole and phenyl rings and the naphthalene ring system and the phenyl ring are 49.44?(13), 49.87?(16) and 0.58?(11)°, respectively. The phenolic proton forms an intra-molecular O-H?O hydrogen bond with an adjacent carbonyl O atom. In the crystal, the mol-ecules are linked through stacking inter-actions between the pyrazole rings [centroid-centroid distances = 3.546?(3)] and between the naphthalene ring system and the phenyl ring [centroid-centroid distances = 3.609?(4)?Å] along the a-axis direction. The mol-ecules are further connected through C-H?O hydrogen bonds, forming inversion dimers.

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1-(4-Chloro-phen-yl)-1H-pyrazol-3-ol.

Project description:In the title compound, C(9)H(7)ClN(2)O, the dihedral angle between the aromatic ring planes is 11.0?(2)°. In the crystal, inversion dimers linked by pairs of O-H?N hydrogen bonds generate R(2) (2)(8) loops.

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(Z)-1-(2-Chloro-phen-yl)-3-methyl-4-[2-(4-nitro-phen-yl)hydrazin-1-yl-idene]-1H-pyrazol-5(4H)-one.

Project description:There are two independent mol-ecules, A and B, in the asymmetric unit of the title compound, C(16)H(12)ClN(5)O(3). The relative orientations of the chloro-phenyl ring with respect to the pyrazole ring in the two crystallographically independent mol-ecules are different, and their corresponding dihedral angles are -53.3?(2) and 114.09?(18)° in mol-ecules A and B, respectively. There are two strong intramolecular N-H?O hydrogen bonds, and two weak intramolecular C-H?O and C-H?Cl hydrogen bonds. The crystal packing is constructed by weak C-H?O and N-H?O inter-actions, and two ?-? stacking inter-actions [centroid-centroid distances = 3.7894?(9) and 3.5719?(10)?Å], forming a mol-ecular ladder along the a axis.

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1-(4-Methoxy-phen-yl)-3-phenyl-1H-pyrazol-5-amine.

Project description:The synthesis of the title compound, C(16)H(15)N(3)O, is regiospecific and single-crystal X-ray diffraction provides the only means of unambiguous structural analysis, with the benzene ring bonded to the imine C atom. The phenyl ring and the essentially planar (r.m.s. deviation 0.0354 Å) methoxy-benzene group are rotated by 29.41 (5) and 37.01 (5)°, respectively, from the central pyrazole ring. An inter-molecular N-H⋯N hydrogen bond links symmetry-related mol-ecules into a C(5) chain, which runs parallel to the b axis.

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