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N-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)formamide.

ABSTRACT: In the title compound, C(12)H(13)N(3)O(2), the dihedral angle between the pyrazole and benzene rings is 50.0?(3)°. In the crystal, mol-ecules are linked by inter-molecular N-H?O hydrogen bonds to form a three-dimensional network. Two weak C-H?? inter-actions reinforce the crystal packing.

SUBMITTER: Wang HW

PROVIDER: S-EPMC3120348 | biostudies-literature | 2011 Jun

REPOSITORIES: biostudies-literature

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N-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)formamide.

Wang Hao-Wei HW Yang Ming-Ming MM Lu Qi-Sheng QS Li Fang-Shi FS

Acta crystallographica. Section E, Structure reports online 20110507 Pt 6

In the title compound, C(12)H(13)N(3)O(2), the dihedral angle between the pyrazole and benzene rings is 50.0 (3)°. In the crystal, mol-ecules are linked by inter-molecular N-H⋯O hydrogen bonds to form a three-dimensional network. Two weak C-H⋯π inter-actions reinforce the crystal packing. ...[more]

PMID: 21754711

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

Project description:The title compound, C(30)H(28)N(6)O(2), is a symmetric diimine derived from ortho-dibenzaldehyde. Both C=N bonds are (E)-configured. The terminal N-bonded phenyl groups adopt staggered conformations relative to their respective parent heterocycles, the relevant least-squares planes inter-sect at angles of 32.35?(11) and 38.59?(10)°. In the crystal, C-H?O contacts connect the mol-ecules into chains along the b axis and give rise to a C(1) (1)(14)C(1) (1)(14) and a R(2) (2)(12) pattern on different levels of graph-set analysis. The shortest inter-centroid distance between two centroids was found at 4.2074?(11)?Å between the two five-membered heterocycles.

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N-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-4-methyl-benzene-sulfonamide.

Project description:In the title compound, C(18)H(19)N(3)O(3)S, the phenyl ring and the pyrazole ring are twisted with respect to each other by an angle of 49.11?(7)°. The C-N-S-C torsion angle is -122.5?(2)°. The methyl group bonded to the N atom of the pyrazole ring has a large deviation from the mean ring plane of 0.603?(3)?Å. One inter-molecular N-H?O and two non-classical inter-molecular C-H?O hydrogen bonds are observed in the crystal structure.

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N-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)acetamide-naphthalene-2,3-diol (1/1).

Project description:In the reaction of naphthalene-2,3-diol and 4-amino-anti-pyrine in the presence of acetic acid, the amine function is acetyl-ated and the resulting acetamide co-crystallizes with the diol in the title compound, C(13)H(15)N(3)O(2)·C(10)H(8)O(2), with 1:1 molar stoichiometry. The two components are linked by two O-H⋯O=C hydrogen bonds. One of the hy-droxy groups inter-acts with the pyrazolone carbonyl O atom and the other hy-droxy group inter-acts with the amide O atom of another component, generating a chain motif. Adjacent chains are linked into a layer motif via N-H⋯O inter-actions involving only the heterocyclic acetamide component.

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1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-aminium bromide monohydrate.

Project description:In the title hydrated mol-ecular salt, C(11)H(14)N(3)O(+)·Br(-)·H(2)O, the Br(-) anion is split and appears as two independent half-occupied Br(-) anions on twofold rotation axes. The dihedral angle between the phenyl ring and the mean plane of the 2,3-dihydro-1H-pyrazole ring (r.m.s. devation = 0.014?Å) is 62.43?(7)°. In the crystal, the components are connected via O-H?Br and N-H?O hydrogen bonds to form a one-dimensional polymeric structure propagating along [001].

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2-(2,4-Dichloro-phen-yl)-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)acetamide.

Project description:In the crystal structure of the title compound, C19H17Cl2N3O2, the mol-ecules form dimers of the R2(2)(10) type through N-H?O hydrogen bonding. As a result of steric repulsion, the amide group is rotated with respect to both the dichloro-phenyl and 2,3-dihydro-1H-pyrazol-4-yl rings, making dihedral angles of 80.70?(13) and 64.82?(12)°, respectively. The dihedral angle between the dichloro-phenyl and 2,3-dihydro-1H-pyrazol-4-yl rings is 48.45?(5)° while that between the 2,3-dihydro-1H-pyrazol-4-yl and phenyl rings is 56.33?(6)°.

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2-(2,6-Dichloro-phen-yl)-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)acetamide.

Project description:In the title compound, C19H17Cl2N3O2, the amide group is planar and, through N-H?O hydrogen bonding to an adjoining mol-ecule, forms dimers of the R2(2)(10) type. As a result of steric repulsion, the amide group is rotated with respect to both the dichloro-phenyl and 2,3-dihydro-1H-pyrazol-4-yl rings, making dihedral angles of 71.63?(11) and 57.93?(10)°, respectively. The dihedral angle between the dichloro-phenyl and 2,3-dihydro-1H-pyrazol-4-yl rings is 76.60?(10)° while that between the 2,3-dihydro-1H-pyrazol-4-yl and phenyl rings is 49.29?(7)°. The crystal structure also features weak C-H?O inter-actions.

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2-(3,4-Dichloro-phen-yl)-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)acetamide.

Project description:In the title compound, C19H17Cl2N3O2, there are three mol-ecules (A, B and C) in the asymmetric unit and each differs in the conformation adopted. As a result of steric repulsion, the amide group is rotated with respect to both the dichloro-phenyl and 2,3-dihydro-1H-pyrazol-4-yl rings, making dihedral angles of 44.5?(2) and 56.2?(2)°, respectively in A, 51.1?(2) and 54.1?(2)° in B, and 53.8?(2) and 54.6?(2)° in C. The dihedral angles between the dichloro-phenyl and 2,3-dihydro-1H-pyrazol-4-yl rings are 54.8?(2), 76.2?(2) and 77.5?(2)° in mol-ecules A, B and C, respectively, while the 2,3-dihydro-1H-pyrazol-4-yl and phenyl rings make dihedral angles of 45.3?(2), 51.2?(2) and 42.8?(2)°, respectively. In the crystal, two of the mol-ecules are linked through N-H?O hydrogen bonding to an adjoining mol-ecule, forming dimers of the R2(2)(10) type, while the third mol-ecule forms such dimers with itself. C-H?O inter-actions link the dimers.

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(E)-3-[(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)imino-meth-yl]phenyl 4-bromo-benzene-sulfonate.

Project description:In the title compound, C(24)H(20)BrN(3)O(4)S, the central benzene ring makes dihedral angles of 24.55 (8), 49.52 (12) and 59.65 (7)°, respectively, with the pyrazolone ring, the bromo-benzene ring and the terminal phenyl ring. The packing is stabilized by weak non-classical inter-molecular C-H⋯O=C hydrogen bonds that form inversion-related dimers.

| S-EPMC2960019 | biostudies-literature

(E)-4-[(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)imino-meth-yl]phenyl 4-bromo-benzene-sulfonate.

Project description:In the title compound, C(24)H(20)BrN(3)O(4)S, the central benzene ring makes dihedral angles of 17.13 (13), 39.83 (13) and 58.37 (13)°, respectively, with the pyrazolone ring, the bromo-benzene ring and the terminal phenyl ring. In the crystal structure, the packing is stabilized by a weak non-classical inter-molecular C-H⋯O hydrogen bond which links the mol-ecules into a chain propagating in [100].

| S-EPMC2959600 | biostudies-literature

N-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-[4-(methyl-sulfan-yl)phen-yl]acetamide.

Project description:In the title compound, C(20)H(21)N(3)O(2)S, the 2,3-dihydro-1H-pyrazole ring is nearly planar (r.m.s. deviation = 0.023 Å) and forms dihedral angles of 16.96 (6) and 38.93 (6)° with the benzene and phenyl rings, respectively. The dihedral angle between the benzene and phenyl rings is 55.54 (6)°. The mol-ecular conformation is consolidated by an intra-molecular C-H⋯O hydrogen bond, which forms an S(6) ring. In the crystal, inversion dimers linked by pairs of N-H⋯O(p) (p = pyrazole) hydrogen bonds generate R(2) (2)(10) loops. The dimers are linked by C-H⋯O hydrogen bonds into sheets lying parallel to (100).

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