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(2E)-2-[(3-Methyl-5-phen-oxy-1-phenyl-1H-pyrazol-4-yl)methyl-idene]hydrazinecarbothio-amide.

ABSTRACT: In the title compound, C(18)H(17)N(5)OS, the mean plane of the pyrazole ring [maximum deviation = 0.0031 (12) Å] forms dihedral angles of 19.6 (4) and 9.3 (5)° with the two disorder components of the N-bound benzene ring (with equal occupancies for the two orientations) and a dihedral angle of 72.58 (8)° with the C-O-bonded benzene ring. The mol-ecule exists in a trans conformation with respect to the N=C bond [1.2792 (19) Å]. The mol-ecular structure features an intra-molecular C-H⋯O hydrogen bond, forming an S(6) ring. In the crystal, N-H⋯N and N-H⋯S hydrogen bonds result in the formation of zigzag layers lying parallel to (10-1).

SUBMITTER: Fun HK

PROVIDER: S-EPMC3393955 | biostudies-literature |

REPOSITORIES: biostudies-literature

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(2E)-2-{[3-Methyl-5-(2-naphth-yloxy)-1-phenyl-1H-pyrazol-4-yl]methyl-idene}hydrazinecarbothio-amide monohydrate.

Project description:In the title compound, C(22)H(19)N(5)OS·H(2)O, the naphthalene ring system and the benzene ring [dihedral angle = 85.19?(8)°] make dihedral angles of 87.02?(9) and 14.41?(10)°, respectively, with the pyrazole ring. The mean plane through the 2-methyl-enehydrazinecarbothio-amide group [C-N-N-C(=S)-N; maximum deviation = 0.022?(1)?Å] is slightly twisted from the pyrazole ring [dihedral angle = 5.60?(11)°]. In the crystal, mol-ecules are linked by N-H?S, N-H?O, O-H?S, O-H?N and C-H?S hydrogen bonds into sheets parallel to the ab plane. ?-? inter-actions are also observed [centroid-to-centroid distances = 3.7778?(12) and 3.7010?(12)?Å].

| S-EPMC3470403 | biostudies-literature

(2E)-N-Methyl-2-[(2E)-3-phenyl-prop-2-en-1-yl-idene]hydrazinecarbothio-amide.

Project description:The title compound, C(11)H(13)N(3)S, is close to being planar, with a dihedral angle of 9.64?(3)° between the benzene ring and the thio-semicarbazone mean plane, maintained by the presence of ?-conjugation in the chain linking the the two systems. In the crystal, N-H?S hydrogen bonds form centrosymmetric dimers through a cyclic association [graph-set R(2) (2)(8)].

| S-EPMC3470202 | biostudies-literature

2-[1-(2-Hy-droxy-6-meth-oxy-phen-yl)ethyl-idene]-N-methyl-hydrazinecarbothio-amide acetonitrile monosolvate.

Project description:In the title compound, C11H15N3O2S·C2H3N, the dihedral angle between the benzene ring and the mean plane of the hydrazinecarbothio-amide group is 75.1?(2)°. In the crystal, the main mol-ecule is linked to the solvent mol-ecule by a weak N-H?N hydrogen bond while O-H?S hydrogen bonds link the mol-ecules into columns along [100].

| S-EPMC3588304 | biostudies-literature

(4Z)-4-[(2E)-1-Hydr-oxy-3-(4-methoxy-phen-yl)prop-2-en-ylidene]-3-methyl-1-phenyl-1H-pyrazol-5(4H)-one.

Project description:The title compound, C(20)H(18)N(2)O(4), is a chalcone derivative of pyrazole. The pyrazole ring is inclined at a dihedral angle of 19.29 (12)° to the methoxy-phenyl ring mean plane, and by 1.19 (13)° to the phenyl ring. The mol-ecular structure is stabilized by an intra-molecular O-H⋯O hydrogen bond, making an almost planar (r.m.s. deviation = 0.0243 Å) six membered ring.

| S-EPMC2972098 | biostudies-literature

N-Ethyl-2-[1-(2-hy-droxy-6-meth-oxy-phenyl)ethyl-idene]hydrazinecarbothio-amide.

Project description:In the title compound, C(12)H(17)N(3)O(2)S, the dihedral angle between the mean planes of the hydrazinecarbothio-amide group and the benzene ring is 86.8?(4)°. In the crystal, inter-molecular O-H?S hydrogen bonds link the mol-ecules into chains along [001]. The crystal studied was an inversion twin, the refined ratio of the twin components being 0.98021?(3):0.01978?(7).

| S-EPMC3470346 | biostudies-literature

(Z)-4-[(2-Amino-anilino)(phen-yl)methyl-idene]-3-methyl-1-phenyl-1H-pyrazol-5(4H)-one.

Project description:The mol-ecule of the title compound, C(23)H(20)N(4)O, assumes a non-planar conformation in which the pyrazolone ring forms dihedral angles of 10.33?(11), 65.34?(11) and 63.52?(10)° with the three benzene rings. In the crystal, the mol-ecules are linked by inter-molecular N-H?N hydrogen bonds, generating chains parallel to the b axis. The secondary amino group is involved in an intra-molecular N-H?O hydrogen bond.

| S-EPMC3201420 | biostudies-literature

(4Z)-4-[(2-Chloro-anilino)(phen-yl)methyl-idene]-3-methyl-1-phenyl-1H-pyrazol-5(4H)-one.

Project description:The title compound, C(23)H(18)ClN(3)O, exists in an enamine-keto form with the amino group involved in an intra-molecular N-H?O hydrogen bond. The five-membered ring is nearly planar, the largest deviation being 0.0004?(7)?Å, and makes dihedral angles of 16.62?(6), 41.89?(5) and 71.27?(4)° with the phenyl rings. In the crystal, weak C-H?O hydrogen bonds link the mol-ecules into supra-molecular chains along the b axis.

| S-EPMC3379412 | biostudies-literature

(4Z)-4-[(2,6-Diisopropyl-anilino)(phen-yl)methyl-idene]-3-methyl-1-phenyl-1H-pyrazol-5(4H)-one.

Project description:In the title compound, C(29)H(31)N(3)O, the three terminal benzene rings are oriented at dihedral angles of 20.7?(3), 65.8?(3) and 72.6?(3)° with respect to the central pyrazolone ring. Intra-molecular N-H?O hydrogen bonding occurs between the imine and carbonyl groups. Inter-molecular C-H?? inter-actions are present in the crystal structure.

| S-EPMC3051710 | biostudies-literature

3-Methyl-1-phenyl-4-[(Z)-phen-yl(4-acetamido-anilino)methyl-idene]-1H-pyrazol-5(4H)-one.

Project description:In the title compound, C(25)H(22)N(4)O(2), the dihedral angles between the central pyrazole ring and the phenyl and benzene rings are 37.01 (3), 75.58 (7) and 49.67 (8)°. An intra-molecular N-H⋯O hydrogen bond generates an S(6) motif. In the crystal, N-H⋯O hydrogen bonds link mol-ecules into a zigzag chain extended along the b axis.

| S-EPMC3393943 | biostudies-literature

5-Methoxy-methyl-4-phen-oxy-1H-pyrazol-3-ol.

Project description:In the title compound, C(11)H(12)N(2)O(3), the pyrazole ring system is essentially planar [maximum deviation = 0.002 (2) Å] and forms a dihedral angle of 66.93 (9)° with the benzene ring. In the crystal packing, pairs of inter-molecular N-H⋯O and O-H⋯N hydrogen bonds connect neighbouring mol-ecules into dimers, generating R(2) (2)(10) and R(2) (2)(8) ring motifs, respectively. The crystal structure is further stabilized by C-H⋯π inter-actions.

| S-EPMC2971925 | biostudies-literature

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