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4-[(2,4-Difluoro-phen-yl)hydrazinyl-idene]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazole-1-carbothio-amide.

ABSTRACT: In the title compound, C(11)H(9)F(2)N(5)OS, the pyrazole ring forms a dihedral angle of 16.42?(6)° with the benzene ring. Intra-molecular N-H?O hydrogen bonds generate two S(6) ring motifs. In the crystal, an R(2) (2)(8) ring motif is formed by a pair of inter-molecular N-H?S hydrogen bonds. Inter-molecular C-H?F hydrogen bonds further link the mol-ecules into a three-dimensional network.

SUBMITTER: Fun HK

PROVIDER: S-EPMC3247501 | biostudies-literature | 2011 Nov

REPOSITORIES: biostudies-literature

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4-[(2,4-Difluoro-phen-yl)hydrazinyl-idene]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazole-1-carbothio-amide.

Fun Hoong-Kun HK Asik Safra Izuani Jama SI Razak Ibrahim Abdul IA Shetty Shobhitha S Kalluraya Balakrishna B

Acta crystallographica. Section E, Structure reports online 20111029 Pt 11

In the title compound, C(11)H(9)F(2)N(5)OS, the pyrazole ring forms a dihedral angle of 16.42 (6)° with the benzene ring. Intra-molecular N-H⋯O hydrogen bonds generate two S(6) ring motifs. In the crystal, an R(2) (2)(8) ring motif is formed by a pair of inter-molecular N-H⋯S hydrogen bonds. Inter-molecular C-H⋯F hydrogen bonds further link the mol-ecules into a three-dimensional network. ...[more]

PMID: 22220119

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4-[2-(4-Bromo-phen-yl)hydrazinyl-idene]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazole-1-carbothio-amide.

Project description:In the title compound, C(11)H(10)BrN(5)OS, the approximately planar pyrazole ring [maximum deviation = 0.014?(2)?Å] forms a dihedral angle of 5.49?(13)° with the benzene ring. An intra-molecular N-H?O hydrogen bond generates an S(6) ring motif. In the crystal, mol-ecules are linked through inter-molecular N-H?S and N-H?O hydrogen bonds, forming a two-dimensional network parallel to (100). A short Br?Br contact of 3.5114?(6)?Å is also observed.

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4-[2-(4-Chloro-phen-yl)hydrazinyl-idene]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazole-1-carbothio-amide.

Project description:In the title mol-ecule, C(11)H(10)ClN(5)OS, an intra-molecular N-H?O hydrogen forms an S(6) ring motif. The dihedral angle between the pyrazole ring and the benzene ring is 3.77?(8)°. In the crystal, mol-ecules are linked by N-H?S and N-H?O hydrogen bonds into layers parallel to the bc plane.

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4-[2-(2-Meth-oxy-phen-yl)hydrazinyl-idene]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazole-1-carbothio-amide.

Project description:In the title mol-ecule, C(12)H(13)N(5)O(2)S, a bifurcated intra-molecular N-H?O(O) hydrogen bond forms two S(6) ring motifs. The benzene ring forms a dihedral angle of 14.36?(11)° with the pyrazole ring. In the crystal, pairs of N-H?S hydrogen bonds form centrosymmetric dimers, generating R(2) (2)(8) ring motifs, which stack along the b axis.

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Project description:In the title compound, C(11)H(11)N(5)OS, the pyrazole ring is approximately planar, with a maximum deviation of 0.010?(2)?Å. The dihedral angles between the benzene ring and the pyrazole and carbothio-amide groups are 5.42?(9) and 10.61?(18)°, respectively. An intra-molecular N-H?O hydrogen bond generates an S(6) ring motif. In the crystal, mol-ecules are connected by inter-molecular N-H?O and C-H?S hydrogen bonds, forming R(2) (2)(12) ring motifs. In addition, there is a ?-? stacking inter-action [centroid-centroid distance = 3.5188?(11)?Å] between the pyrazole and benzene rings. These inter-actions link the mol-ecules into infinite chains along [001].

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3-Methyl-4-[2-(4-nitro-phen-yl)hydrazin-1-yl-idene]-5-oxo-4,5-dihydro-1H-pyrazole-1-carbothio-amide.

Project description:The asymmetric unit of the title compound, C(11)H(10)N(6)O(3)S, contains two independent mol-ecules, each of which is stabilized by an intra-molecular N-H⋯O hydrogen bond, forming an S(6) ring motif. In one mol-ecule, the pyrazole ring forms a dihedral angle of 10.93 (14)° with the benzene ring. The corresponding dihedral angle in the other mol-ecule is 7.03 (14)°. In the crystal, mol-ecules are linked via pairs of (N,N)-H⋯O bifurcated acceptor bonds which, together with C-H⋯O hydrogen bonds, form sheets parallel to (001).

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Project description:In the title pyrazoline derivative, C(14)H(12)ClN(3)S(2), the thiophene ring is disordered over two orientations with a refined site-occupancy ratio of 0.832 (4):0.168 (4). The pyrazoline ring adopts an envelope conformation with the C atom linking the thiophene ring at the flap. The dihedral angles between the benzene ring and the major and minor components of the thiophene ring are 88.6 (3) and 85.6 (15)°, respectively while the dihedral angle between the disorder components of the ring is 3.1 (16)°. The mean plane of the pyrazoline ring makes dihedral angles of 11.86 (13), 80.1 (3) and 83.0 (15)°, respectively, with the benzene ring, and the major and minor components of the thiophene ring. An intra-molecular N(amide)-H⋯N(pyrazoline) hydrogen bond generates an S(5) ring motif. In the crystal, mol-ecules are linked by weak C-H⋯S and N(amide)-H⋯S inter-actions into a tape along [10[Formula: see text]]. C-H⋯π inter-actions are also observed.

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5-(4-Meth-oxy-phen-yl)-3-(pyridin-2-yl)-4,5-dihydro-1H-pyrazole-1-carbothio-amide.

Project description:In the title compound, C(16)H(16)N(4)OS, the dihedral angle between the pyridine and benzene rings is 81.08 (6)°. The pyrazole ring makes dihedral angles of 12.36 (7) and 87.96 (6)°, respectively, with the pyridine and benzene rings. In the crystal, mol-ecules are linked by N-H⋯O and N-H⋯S hydrogen bonds and a weak C-H⋯S inter-action into a layer parallel to the ab plane. Weak C-H⋯π and π-π inter-actions [centroid-centroid distances = 3.7043 (9) and 3.8120 (7) Å] are also observed.

| S-EPMC3239124 | biostudies-literature

3-(4-Bromo-phen-yl)-5-[4-(dimethyl-amino)-phen-yl]-4,5-dihydro-1H-pyrazole-1-carbothio-amide.

Project description:The mol-ecule of the title pyrazole derivative, C(18)H(19)BrN(4)S, is twisted. The central pyrazole ring, which adopts a flattened envelope conformation, is almost coplanar with the 4-bromo-phenyl ring, whereas it is inclined to the 4-(dimethyl-amino)-phenyl ring making dihedral angles of 1.68 (6) and 85.12 (6)°, respectively. The dihedral angle between the two benzene rings is 86.56 (6)°. The dimethyl-amino group is slightly twisted from the attached benzene ring [C-C-N-C torsion angles = 8.4 (2) and 8.9 (2)°]. In the crystal, mol-ecules are linked by inter-molecular N-H⋯S hydrogen bonds into chains along [20]. The crystal is further stabilized by C-H⋯π inter-actions.

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Ethyl 2-[(2,4-difluoro-phen-yl)hydrazinyl-idene]-3-oxobutano-ate.

Project description:The asymmetric unit of the title compound, C(12)H(12)F(2)N(2)O(3), contains two mol-ecules, both of which exist in an E conformation with respect to their C=N bonds [1.321?(6) and 1.310?(6)?Å]. The mol-ecular conformations are supported by intra-molecular N-H?O hydrogen bonds, which generate S(6) rings. In the crystal, mol-ecules are linked by C-H?O and C-H?F hydrogen bonds into layers lying parallel to (001). The crystal studied was an inversion twin with a 0.58?(1):0.42?(1) domain ratio.

| S-EPMC3275180 | biostudies-literature

3-(4-Chloro-phen-yl)-5-(4-eth-oxy-phen-yl)-4,5-dihydro-1H-pyrazole-1-carbothio-amide ethanol monosolvate.

Project description:The asymmetric unit of the title compound, C18H18ClN3OS·C2H5OH, comprises a pyrazoline derivative and an ethanol solvent mol-ecule. In the mol-ecule of the pyrazoline derivative, the pyrazole ring adopts an envelope conformation with the C atom bearing the eth-oxy-phenyl substituent as the flap. The dihedral angle between the benzene rings is 74.22?(7)°. The eth-oxy group is coplanar with the attached benzene ring [C-O-C-Cmeth-yl = 175.50?(11)° and r.m.s. deviation = 0.0459?(1)?Å for the nine non-H atoms]. In the crystal, the pyrazoline mol-ecules are linked by N-H?Oeth-oxy hydrogen bonds into chains along the c axis and are further linked with the solvent ethanol mol-ecules by N-H?Oethanol and Oethanol-H?S hydrogen bonds. C-H?? inter-actions are also present.

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