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4-[(5-Hydr-oxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)phenyl-meth-yl]-5-methyl-2-phenyl-1H-pyrazol-3(2H)-one ethanol hemisolvate.

ABSTRACT: The asymmetric unit of the title compound, C(27)H(24)N(4)O(2)·0.5C(2)H(6)O, comprises two crystallographically independent mol-ecules (A and B) with slightly different conformations, and one ethanol mol-ecule of crystallization. Intra-molecular C-H⋯O and O-H⋯O hydrogen bonds generate six- and eight-membered rings, producing S(6) and S(8) ring motifs, respectively. In mol-ecule A, one of the benzene rings is disordered over two positions, with site-occupancy factors of 0.542 (11) and 0.458 (11). The dihedral angles between the central benzene ring and the two outer benzene rings are 73.88 (9) and 82.6 (2)/88.9 (2)° in mol-ecule A, and 80.81 (8) and 79.38 (8)° in mol-ecule B. In the crystal structure, mol-ecules form infinite one-dimensional chains in the (101) plane. The crystal structure is stabilized by inter-molecular O-H⋯N, N-H⋯N, N-H⋯O and C-H⋯O hydrogen bonds, weak C-H⋯π and π-π [centroid-centroid = 3.5496 (1) Å] inter-actions.

SUBMITTER: Fun HK

PROVIDER: S-EPMC2967978 | biostudies-literature |

REPOSITORIES: biostudies-literature

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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

4-[(Ethoxy-imino)(phen-yl)meth-yl]-5-methyl-2-phenyl-1H-pyrazol-3(2H)-one.

Project description:In the mol-ecule of the title compound, C(19)H(19)N(3)O(2), the central pyrazole ring makes dihedral angles of 9.89?(3) and 66.06?(5)° with the two phenyl rings, and the two phenyl rings form an angle of 74.05?(5)°. An intra-molecular C-H?O hydrogen bond forms a six-membered ring, producing an S(6) ring motif. In the crystal structure, inter-molecular N-H?O and C-H?O hydrogen bonds link each mol-ecule to two others, forming an infinite one-dimensional supra-molecular structure along the c axis.

| S-EPMC2960692 | biostudies-literature

4-{[2-(2,4-Dinitro-phen-yl)hydrazinyl-idene](phen-yl)meth-yl}-5-methyl-2-phenyl-1H-pyrazol-3(2H)-one ethanol monosolvate.

Project description:In the title compound, C23H18N6O5·C2H6O, all three benzene rings lie in an approximate plane [maximum deviation = 0.2688 (16) Å] that makes an angle of 53.56 (3)° with the plane of the pyrazolone ring. Intra-molecular N-H⋯O hydrogen bonds occur. In the crystal, the ethanol solvent mol-ecule links adjacent mol-ecules through N-H⋯O-H⋯O hydrogen bonds, leading to an infinite chain along the c-axis direction. The ethyl group of the ethanol solvent mol-ecule is disordered over two set of sites in a 0.762 (5):0.238 (5) ratio.

| S-EPMC3588976 | biostudies-literature

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.

| S-EPMC3051767 | biostudies-literature

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

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 ?-? inter-actions, with centroid-to-centroid distances of 3.6179?(13)?Å between the imidazole rings.

| S-EPMC3009036 | biostudies-literature

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?? inter-actions involving the pyrazolone and phenyl rings.

| S-EPMC3006732 | biostudies-literature

4-Methyl-5-phenyl-1H-pyrazol-3(2H)-one.

Project description:The asymmetric unit of the title compound, C(10)H(10)N(2)O, contains two crystallographically independent mol-ecules with similar geometries, which exist in the keto form. The C=O bond lengths are 1.2878?(12)?Å in mol-ecule A and 1.2890?(12)?Å in mol-ecule B, indicating that the compound undergoes enol-to-keto tautomerism during the crystallization process. In mol-ecule A, the pyrazole ring is approximately planar [maximum deviation = 0.007?(1)?Å] and forms a dihedral angle of 36.67?(6)° with the attached phenyl ring. In mol-ecule B, the dihedral angle formed between the pyrazole ring [maximum deviation = 0.017?(1)?Å] and the phenyl ring is 41.19?(6)°. In the crystal, inter-molecular N-H?O hydrogen bonds link neighbouring mol-ecules into dimers generating R(2) (2)(8) ring motifs. These dimers are linked into ribbons along [101] via inter-molecular N-H?O hydrogen bonds, forming R(4) (2)(10) ring motifs.

| S-EPMC3050219 | biostudies-literature

4-(4-Chloro-benz-yl)-5-methyl-2-phenyl-1H-pyrazol-3(2H)-one.

Project description:The five-membered ring of the title compound, C(17)H(15)ClN(2)O, is almost planar (r.m.s. deviation = 0.008?Å), and its phenyl subsitutent is aligned at 34.9?(1)° with respect to this ring. The angle at the methyl-ene C atom is opened to 116.4?(2)°. In the crystal, adjacent mol-ecules are linked by an N-H?O hydrogen bond, generating a linear chain along the a axis.

| S-EPMC3089257 | biostudies-literature

4-(2H-1,3-Benzodioxol-5-yl)-1-(4-methyl-phenyl)-1H-pyrazol-5-amine.

Project description:In the title compound, C17H15N3O2, two independent mol-ecules (A and B) comprise the asymmetric unit. The major conformational difference arises in the relative orientation of the pyrazole ring amine and dioxole substituents which are anti in A and syn in B. The five-membered dioxole ring in each mol-ecule has an envelope conformation with the methyl-ene C atom as the flap. The mean plane through the benzodioxole and benzene groups make dihedral angles of 31.67?(8) and 68.22?(9)°, respectively, with the pyrazole ring in A; the equivalent values for B are 47.18?(7) and 49.08?(9)°. In the crystal, supra-molecular zigzag chains along the b-axis direction arise as a result of N-H?N hydrogen bonding. These are consolidated into supra-molecular double chains via C-H?O and C-H?? inter-actions.

| S-EPMC3648268 | biostudies-literature

2-Phenyl-5-(trifluoro-meth-yl)pyrazol-3(2H)-one.

Project description:The title compound, C(10)H(7)F(3)N(2)O, is an analogue of pyrazolone derivatives with potential analgesic and anti-inflammatory properties. Its mol-ecular structure consists of phenyl and pyrazol-3(2H)-one units with a dihedral angle between the mean planes of the rings of 33.0?(1)°. The crystal structure is stabilized by an inter-molecular hydrogen bond between the N-H group and the carbonyl O atom of the pyrazol-3(2H)-one ring which links the mol-ecules into supra-molecular C(5) chains along [001] and by weak ?-? stacking inter-actions between the phenyl rings [centroid-centroid distance = 3.881?(2)?Å]. The F atoms are disordered over two positions with refined site occupancies of 0.768(11) and 0.232(11).

| S-EPMC2977152 | biostudies-literature

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