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

ABSTRACT: In the title compound, C(17)H(18)N(4)OS, a pyrazoline derivative, the pyrazoline ring adopts an envelope conformation with the C atom bonded to the benzene ring as the flap atom. The dihedral angle between the pyridine and benzene rings is 80.50?(6)°. The eth-oxy-phenyl group is approximately planar, with an r.m.s. deviation of 0.0238?(1)?Å for the nine non-H atoms. In the crystal, mol-ecules are linked by N-H?O and N-H?S hydrogen bonds into a tape along the b axis. Weak C-H?N and C-H?? inter-actions are also observed.

SUBMITTER: Chantrapromma S

PROVIDER: S-EPMC3297890 | biostudies-other | 2012 Mar

REPOSITORIES: biostudies-other

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

Chantrapromma Suchada S Nonthason Phonpawee P Suwunwong Thitipone T Fun Hoong-Kun HK

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

In the title compound, C(17)H(18)N(4)OS, a pyrazoline derivative, the pyrazoline ring adopts an envelope conformation with the C atom bonded to the benzene ring as the flap atom. The dihedral angle between the pyridine and benzene rings is 80.50 (6)°. The eth-oxy-phenyl group is approximately planar, with an r.m.s. deviation of 0.0238 (1) Å for the nine non-H atoms. In the crystal, mol-ecules are linked by N-H⋯O and N-H⋯S hydrogen bonds into a tape along the b axis. Weak C-H⋯N and C-H⋯π inter-ac ...[more]

PMID: 22412693

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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?? and ?-? inter-actions [centroid-centroid distances = 3.7043?(9) and 3.8120?(7)?Å] are also observed.

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Project description: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.

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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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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 compound, C(20)H(19)FN(6)S, the pyrazole ring has an envelope conformation, with the methine C atom being the flap atom. The dihedral angle between the least-squares plane through the pyrazole and triazole rings is 7.59?(9)°, and the triazole and attached benzene ring form a dihedral angle of 74.79?(9)°. The thio-urea group is coplanar with the pyrazole ring [N-N-C-S torsion angle = -179.93?(11)°], which enables the formation of an intra-molecular N-H?N hydrogen bond. In the crystal, inversion-related mol-ecules associate via N-H?S hydrogen bonds and eight-membered {?HNCS}(2) synthons feature in the crystal packing. These synthons are connected into supra-molecular chains along the a axis via N-H?F hydrogen bonds, and the chains are consolidated into layers in the ab plane via C-H?S and C-H?F contacts.

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Project description:The central pyrazole ring in the title compound, C17H16FN3S, adopts an envelope conformation with the methine C atom bearing the 4-fluoro-phenyl substituent as the flap atom. Whereas the tolyl ring is slightly twisted out of the least-squares plane through the pyrazole ring [dihedral angle = 13.51?(11)°], the fluoro-benzene ring is almost perpendicular [dihedral angle = 80.21?(11)°]. The thio-amide group is almost coplanar with the N-N bond of the ring [N-N-C-N torsion angle = 1.2?(3)°] and the amine group forms an intra-molecular hydrogen bond with a ring N atom. In the crystal, supra-molecular double layers in the bc plane are formed via N-H?S, N-H?F and C-H?F inter-actions.

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