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4-(4-Chloro-phen-yl)-1-methyl-3-trifluoro-methyl-1H-pyrazol-5-amine.

ABSTRACT: The five-membered ring of the title compound, C(11)H(9)ClF(3)N(3), is almost planar (r.m.s. deviation = 0.002 Å) and the phenyl-ene ring is aligned at 44.8 (1)°. The N atom of the amino substituent shows a pyramidal geometry and is a hydrogen-bond donor to a Cl atom and to a ring N atom, which together generate a layer motif.

SUBMITTER: Jiang XP

PROVIDER: S-EPMC3007940 | biostudies-literature |

REPOSITORIES: biostudies-literature

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N-(2-Methyl-phen-yl)-6-(1H-pyrazol-1-yl)pyridazin-3-amine.

Project description:The title compound, C(14)H(13)N(5), crystallizes with two crystallographically independent mol-ecules in the unit cell. The two mol-ecules form dimers through inter-molecular N-H?N and C-H?N hydrogen bonds. The hydrogen-bonding motifs are R(2) (2)(8) for both the N-H?N and C-H?N inter-actions. The pyrazole and pyrimidine rings form dihedral angles of 6.2?(3) and 8.3?(3)° with each other and the dihedral angles between the pyrazole and benzene rings are 54.9?(2) and 58.6?(2)°. The benzene rings of neighbouring dimers also exhibit C-H?? inter-actions.

| S-EPMC2969459 | biostudies-literature

2-Chloro-N-{3-cyano-1-[2,6-dichloro-4-(trifluoro-meth-yl)phen-yl]-1H-pyrazol-5-yl}acetamide.

Project description:The title compound, C(13)H(6)Cl(3)F(3)N(4)O, was synthesized by the reaction of 5-amino-1-[2,6-dichloro-4-(trifluoro-meth-yl)phen-yl]-1H-pyrazole-3-carbonitrile and 2-chloro-acetyl chloride. The five-membered pyrazole ring makes a dihedral angle of 71.5?(3)° with the benzene ring. The -CF(3) group is disordered by rotation, and the F atoms are split over two sets of sites with occupancies of 0.59?(2) and 0.41?(2). The crystal structure features weak C-H?O and N-H?N inter-actions involving the carbonyl and cyano groups as acceptors.

| S-EPMC3254452 | biostudies-literature

1-Methyl-3-trifluoro-methyl-5-[(3-chloro-phen-yl)sulfanyl]-1H-pyrazole-4-carbaldehyde O-(4-chloro-benzo-yl)oxime.

Project description:In the title compound, C(19)H(12)Cl(2)F(3)N(3)O(2)S, the 3-chloro-phenyl and 4-chloro-phenyl rings form dihedral angles 89.5 (2) and 11.4 (2)°, respectively, with the pyrazole ring. In the crystal, mol-ecules related by translation along the a axis are linked into chains via C-H⋯N hydrogen bonds.

| S-EPMC3238989 | biostudies-literature

2-(4-Chloro-phen-yl)-4-[1-(4-chloro-phen-yl)-3-methyl-1H-pyrazol-5-yl]-5-methyl-1H-pyrazol-3(2H)-one.

Project description:The title compound, C(20)H(16)Cl(2)N(4)O, has two mol-ecules in the asymmetric unit. The two five-membered rings form a dihedral angle of 54.2?(3)° in one mol-ecule and 56.8?(3)° in the other independent mol-ecule. The amino group of the dihydro-pyrazolone unit of one mol-ecule acts as a hydrogen-bond donor to the carbonyl group of the dihydro-pyrazolone system of the other mol-ecule. The resulting N-H?O hydrogen bonds generate a chain running along the c axis. The crystal selected was a pseudo-merohedral twin with a 44.9?(3)% twin component.

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4-[(4-Chloro-phen-yl)(5-hydr-oxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)meth-yl]-5-methyl-2-phenyl-1H-pyrazol-3(2H)-one.

Project description:In the the title compound, C(27)H(23)ClN(4)O(2), the chloro-phenyl ring forms dihedral angles of 77.70 (9) and 86.65 (9)°, respectively, with the pyrazol-3-one and pyrazole rings. The phenyl rings attached to the pyrazole rings are twisted away from them [dihedral angles 33.80 (9) and 40.34 (10)°]. An intramolecular O-H⋯O hydrogen bond generates an S(8) ring motif. The mol-ecules are linked into chains running along the c axis by N-H⋯N hydrogen bonds, and the chains are cross-linked via C-H⋯O hydrogen bonds and C-H⋯π inter-actions involving the chloro-phenyl ring.

| S-EPMC2959842 | biostudies-literature

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.

| S-EPMC2980223 | biostudies-literature

4-(4-Chloro-5-methyl-3-trifluoro-meth-yl-1H-pyrazol-1-yl)-6-(prop-2-ynyl-oxy)pyrimidine.

Project description:The molecule of the title compound, C(12)H(8)ClF(3)N(4)O, is twisted as indicated by the C-O-C-C torsion angle of 76.9 (3)°. Moreover, the trifluoro-methyl group shows rotational disorder of the F atoms, with site-occupancy factors of 0.653 (6) and 0.347 (6). The dihedral angle between the rings is 1.88 (12) Å.

| S-EPMC3008046 | biostudies-literature

2-[(5-Amino-3-methyl-1-phenyl-1H-pyrazol-4-yl)(4-chloro-phen-yl)meth-yl]malononitrile.

Project description:In the crystal structure of the title compound, C(20)H(16)ClN(5), the dihedral angle between the pyrazole ring and the phenyl ring is 54.7 (1)° and that between the pyrazole ring and the chloro-substituted phenyl ring is 72.4 (1)°. The methyl H atoms are disordered over two positions with site occupancy factors of ca 0.7 and 0.3. One amino H is disordered equally over two positions. In the crystal structure, the mol-ecules are linked via inter-molecular N-H⋯N hydrogen bonding.

| S-EPMC2961285 | biostudies-literature

N-(4-Chloro-phen-yl)-1,1,1-trifluoro-N-(trifluoro-methyl-sulfon-yl)methane-sulfonamide.

Project description:The title mol-ecule, also called 4-chloro-N,N-bis-(trifluoro-methane-sulfon-yl)aniline, C(8)H(4)ClF(6)NO(4)S(2), has non-crystallographic twofold symmetry with the pseudo-axis aligned along the Cl-C⋯C-N backbone of the mol-ecule: the SO(2)CF(3) residues lie to either side of the benzene ring. In the crystal, the presence of C-H⋯O contacts lead to the formation of a sequence of 12-membered {⋯HC(2)NSO}(2) synthons within a supra-molecular chain aligned along [101].

| S-EPMC2983512 | biostudies-literature

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

Project description:In the title compound, C(10)H(9)ClN(4)O, the pyrazole ring [maximum deviation = 0.014?(2)?Å] forms a dihedral angle of 7.06?(14)° with the chloro-benzene ring. The mol-ecular conformation is stabilized by an intra-molecular N-H?O hydrogen bond, which generates an S(6) ring motif. In the crystal, inversion dimers linked by pairs of C-H?O hydrogen bonds generate R(2) (2)(16) ring motifs. The dimers are further connected by N-H?N hydrogen bonds, thereby forming layers lying parallel to the bc plane.

| S-EPMC3201479 | biostudies-literature

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