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Crystal structure of 4-(benzo[d]thiazol-2-yl)-1,2-dimethyl-1H-pyrazol-3(2H)-one

ABSTRACT:

SUBMITTER: Elboshi H

PROVIDER: S-EPMC10915665 | biostudies-literature | 2024 Feb

REPOSITORIES: biostudies-literature

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1,5-Dimethyl-2-phenyl-1H-pyrazol-3(2H)-one-4,4'-(propane-2,2-di-yl)bis-[1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one] (1/1).

Project description:The asymmetric unit of the title compound, C11H12N2O·C25H28N4O2, contains two different mol-ecules. The smaller is known as anti-pyrine [systematic name: 1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one] and the larger is built up from two antypirine mol-ecules which are connected through a C atom of the pyrazolone ring to a central propanyl part [systematic name: 4,4'-(propane-2,2-di-yl)bis-[1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one]. Intra-molecular C-H⋯O hydrogen bonds occur in the latter mol-ecule. In the crystal, C-H⋯O hydrogen bonds link the mol-ecules into a two-dimensional network parallel to (001).

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6-(3,5-Dimethyl-1H-pyrazol-1-yl)-1,2,4,5-tetra-zin-3(2H)-one.

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4-{[(E)-(3,5-Dimethyl-1-phenyl-1H-pyrazol-4-yl)methyl-idene]amino}-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one.

Project description:The title Schiff base compound, C(23)H(23)N(5)O, was synthesized by the reaction of 4-amino-phenazone and 3,5-dimethyl-1-phenyl-pyrazole-4-carbaxaldehyde. The mol-ecule adopts an E configuration about the central C=N double bond. A weak intra-molecular C-H⋯O hydrogen bond generates an S(6) ring motif. The dihedral angle between the pyrazole rings is 24.72 (10)° and the dihedral angles between the pyrazole rings and the adjacent phenyl rings are 58.67 (10) and 46.58 (11)°. The crystal structure is stabilized by weak C-H⋯π inter-actions involving the pyrazolone and phenyl rings.

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4-(1,3-Benzothia-zol-2-yl)-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one.

Project description:The central five-membered ring of the title compound, C(18)H(15)N(3)OS, is almost planar (r.m.s. deviation = 0.028?Å) and the benzothia-zole fused-ring system is close to coplanar with this ring [dihedral angle = 6.1?(1)°]. The phenyl substituent is twisted by 62.5?(1)°.

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Crystal structure of 4-[(E)-(4-hy-droxy-benzyl-idene)amino]-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one.

Project description:The asymmetric unit of the title compound, C18H17N3O2, comprises three independent mol-ecules (1, 2 and 3). In mol-ecule 1, the dihedral angles between the pyrazolone ring and the pendant phenyl and hydroxybenzene rings are 54.43 (6) and 28.72 (6)°, respectively. The corresponding data for mol-ecule 2 are 86.84 (6) and 25.69 (5)°, respectively, and for mol-ecule 3 are 47.41 (7) and 17.09 (7)°, respectively. The three mol-ecules feature an intra-molecular C-H⋯O inter-action, which closes an S(6) ring in each case. In the crystal, mol-ecules are linked by O-H⋯O hydrogen bonds, which generate [100] chains incorporating all three asymmetric mol-ecules. Two weak C-H⋯O interactions connect three independent molecules to each other along the c-axis direction.

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4-[(Anthracen-9-yl-methyl-idene)amino]-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one.

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Project description:In the mol-ecule of the title compound, C(22)H(20)ClN(5)O, the atoms of the two pyrazole rings and the -C=N- group which joins them are essentially coplanar, with an r.m.s. deviation of 0.054 (2) Å. The phenyl rings form dihedral angles of 41.24 (5) and 55.53 (5)° with this plane. The crystal structure is stabilized by weak inter-molecular π-π inter-actions, with centroid-to-centroid distances of 3.6179 (13) Å between the imidazole rings.

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1,5-Dimethyl-4-{[(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-4-yl-idene)(thio-phen-2-yl)meth-yl]amino}-2-phenyl-1H-pyrazol-3(2H)-one.

Project description:In the title compound, C(26)H(23)N(5)O(2)S, an intra-molecular N-H⋯O inter-action generates an S(6) ring. The essentially planar S(6) and pyrazole rings [maximum deviations = -0.0270 (14) and 0.0195 (15) Å, respectively] are nearly coplanar, making a dihedral angle of 3.94 (6)°. The S(6) ring makes dihedral angles of 23.79 (6), 78.53 (6) and 67.91 (6)° with the pyrazolone ring, the pyrazole ring and the benzene ring of anti-pyrine, respectively. The structure exhibits a thienyl-ring flip disorder with occupancy factors in the ratio 0.82:0.18.

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