Browse
Submit Data
Databases
API
Help

Dataset Information

19 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Crystal structure of 1-{3-(4-methyl-phen-yl)-5-[(E)-2-phenyl-ethen-yl]-4,5-di-hydro-1H-pyrazol-1-yl}ethan-1-one.

ABSTRACT: The title compound, C20H20N2O, was studied as a part of our work on pyrazoline derivatives. It represents a trans-isomer. The central pyrazoline ring adopts an envelope conformation with the asymmetric C atom having the largest deviation of 0.107 (1) Å from the mean plane. It forms dihedral angles of 6.2 (1) and 86.4 (1)° with the adjacent p-tolyl and styrene groups, respectively. In the crystal, C-H⋯O inter-actions link mol-ecules into infinite chains along the c axis.

SUBMITTER: Adam F

PROVIDER: S-EPMC4719997 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Shared Molecules

Only show the datasets with similarity scores above: 0.5

Threshold

0.5

Similar Datasets

4-[3-(Biphenyl-4-yl)-1-phenyl-4,5-di-hydro-1H-pyrazol-5-yl]-3-(4-meth-oxy-phen-yl)-1-phenyl-1H-pyrazole dioxane monosolvate.

Project description:In the title compound, C(37)H(30)N(4)O·C(4)H(8)O(2), the dihedral angle between the pyrazole and dihydro-pyrazole rings is 74.09 (10)°. In the crystal, the components are linked into centrosymmetric tetra-mers (two main mol-ecules and two solvent mol-ecules) by C-H⋯O hydrogen bonds. C-H⋯π and π-π [shortest centroid-centroid separation = 3.6546 (9) Å] inter-actions are also observed.

| S-EPMC3343947 | biostudies-literature

1-{3-(4-Chloro-phen-yl)-5-[4-(propan-2-yl)phen-yl]-4,5-di-hydro-1H-pyrazol-1-yl}ethanone.

Project description:In the title compound, C20H21ClN2O, the dihedral angles between the pyrazole ring (r.m.s. deviation = 0.049?Å) and the benzene and chloro-benzene rings are 84.65?(10) and 3.35?(10)°, respectively. In the crystal, inversion dimers linked by pairs of weak C-H?O inter-actions generate R 2 (2)(16) loops. Weak ?-? stacking inter-actions [centroid-centroid distance = 3.8490?(11)?Å] are also observed.

| S-EPMC4120582 | biostudies-literature

1-{3-(4-Methyl-phen-yl)-5-[5-(2-nitro-phen-yl)furan-2-yl]-4,5-di-hydro-1H-pyrazol-1-yl}ethanone.

Project description:In the title compound, C22H19N3O4, the dihedral angle between the furan and pyrazole rings is 82.73?(19)° while the dihedral angles between the furan and pyrazole rings and their attached benzene rings are 31.93?(18) and 1.88?(18)°, respectively. In the crystal, inversion dimers linked by pairs of C-H?O hydrogen bonds generate R 2 (2)(16) loops. In addition, weak C-H?? and aromatic ?-? stacking [minimum centroid-centroid distance = 3.5374?(17)?Å] inter-actions are observed.

| S-EPMC3790397 | biostudies-literature

1-{3-(4-Chloro-phen-yl)-5-[4-(propan-2-yl)phen-yl]-4,5-di-hydro-1H-pyrazol-1-yl}butan-1-one.

Project description:In the title compound, C22H25ClN2O, the pyrazole ring exhibits an envelope conformation with the methine C atom as the flap. The benzene rings are twisted by 3.3?(5) and 84.6?(5)° from the pyrazole mean plane, and are inclined to each other by 81.4?(4)°. In the crystal, pairs of weak C-H?O hydrogen bonds form centrosymmetric dimers with an R 2 (2)(16) graph-set motif. C-H?? inter-actions link the dimers into columns propagating in [100].

| S-EPMC4120539 | biostudies-literature

1-{3-(4-Chloro-phen-yl)-5-[4-(propan-2-yl)phen-yl]-4,5-di-hydro-1H-pyrazol-1-yl}propan-1-one.

Project description:In the title compound, C21H23ClN2O, the dihedral angle between the benzene rings is 83.2?(6)°, while the mean plane of the pyrazole ring [r.m.s. deviation = 0.043?(1)?Å] makes dihedral angles of 3.4?(3) and 86.2?(1)° with the benzene rings. In the crystal, a pair of weak C-H?O inter-actions between the benzene ring and the propan-1-one group link the mol-ecules into an inversion dimer with an R 2 (2)(16) graph-set motif. In addition, a weak ?-? stacking inter-action [centroid-centroid distance = 3.959?(4)?Å] connects the dimers into a tape running along [201].

| S-EPMC4120579 | biostudies-literature

2-[3,5-Bis(4-meth-oxy-phen-yl)-4,5-di-hydro-1H-pyrazol-1-yl]-4,6-bis-(4-meth-oxy-phen-yl)pyrimidine.

Project description:In the title compound, C(35)H(32)N(4)O(4), the pyrazole ring forms a dihedral angle of 15.04?(8)° with the adjacent pyrimidine ring. The pyrimidine ring forms dihedral angles of 9.95?(8) and 1.86?(7)° with its adjacent meth-oxy-substituted benzene rings, whereas the equivalent angles are 80.24?(9) and 11.55?(9)° for the pyrazole ring and its adjacent benzene rings. The crystal packing features ?-? inter-actions, the centroid-centroid distance between the pyrimidine and methoxyphenyl rings being 3.604?(1)?Å. The pyrazole ring is nearly planar, with a maximum deviation of 0.020?(3)?Å for the -CH(2)- carbon.

| S-EPMC3414322 | biostudies-literature

Crystal structure of 4-[(2,4-di-chloro-phen-yl)(5-hy-droxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)meth-yl]-5-methyl-2-phenyl-2,3-di-hydro-1H-pyrazol-3-one.

Project description:In the title compound C27H22Cl2N4O2, the pyrazol-5-ol ring makes a dihedral angle of 34.80 (11)° with the phenyl ring to which it is bound, while the pyrazolone ring is inclined at 34.34 (12)° to its attached phenyl ring. In the crystal, N-H⋯O and C-H⋯Cl hydrogen bonds link the mol-ecules into chains along [010]. Inter-molecular π-π inter-actions are observed between the pyrazolone ring and the phenyl ring bound to the pyrazol-5-ol ring system [centroid-centroid separation = 3.916 (2) Å].

| S-EPMC4647350 | biostudies-literature

Crystal structure of (4Z)-4-{[(2-chloro-phen-yl)amino](furan-2-yl)methyl-idene}-3-methyl-1-phenyl-4,5-di-hydro-1H-pyrazol-5-one.

Project description:In the title compound, C21H16ClN3O2, the pyrazolone ring and the O=C-C=C-N mean plane [maximum deviation = 0.022 (2) Å] are nearly coplanar, making a dihedral angle 4.56 (8)°, while the phenyl and pyrazole rings subtend a dihedral angle of 19.75 (8)°. The compound is in the enamine-keto form and its structure is stabilized by an intra-molecular N-H⋯O hydrogen bond. In the crystal, mol-ecules are linked via C-H⋯N hydrogen bonds, forming chains along [010]. Between the chains there are π-π inter-actions [inter-centroid distances = 3.3902 (9) and 3.5956 (11) Å], linking the chains to form sheets parallel to (10-1).

| S-EPMC4350689 | biostudies-literature

1-[5-(Anthracen-9-yl)-3-(4-nitro-phen-yl)-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one.

Project description:In the title compound, C(25)H(19)N(3)O(3), steric repulsion between the methine H atom and one of the anthryl H atoms seems to be concomitant with the considerable distortion of the anthryl fragment from planarity. The side rings of the anthryl subtend an angle of 9.57 (8)°, which is an extreme value among the known reliably determined structures. This angle correlates with the length of the bond by which the anthryl is attached to the rest of the mol-ecule. In the anthryl fragment, the maximum deviation of one of the C atoms from the mean plane is 0.126 (3) Å and regards the carrier C atom involved in the repulsion between the anthryl and the methine H atoms. The inter-planar angle between the pyrazoline ring and the anthryl fragment is 88.36 (5)° and that between the pyrazoline and 4-nitro-phenyl rings is 8.80 (15)°. Weak inter-molecular C-H⋯N, C-H⋯π and π-π inter-actions [centroid-centroid distances of 3.7659 (17), 3.9477 (15) and 3.8972 (15) Å] are pesent in the structure.

| S-EPMC3051795 | biostudies-literature

N-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-di-hydro-1H-pyrazol-4-yl)-2-(4-nitro-phen-yl)acetamide.

Project description:In the title compound, C19H18N4O4, the nitro-phenyl and phenyl rings are twisted by 67.0 (6) and 37.4 (4)°, respectively, with respect to the pyrazole ring plane [maximum deviation = 0.0042 (16) Å]. The dihedral angle between the mean planes of the phenyl rings is 59.3 (3)°. The amide group, with a C-N-C-C torsion angle of 177.54 (13)°, is twisted away from the plane of the pyrazole ring in an anti-periplanar conformation. In the crystal, N-H⋯O hydrogen bonds involving the carbonyl group on the pyrazole ring and the amide group, together with weak C-H⋯O inter-actions forming R 2 (2)(10) graph-set motifs, link the mol-ecules into chains along [100]. Additional weak C-H⋯O inter-actions involving the nitro-phenyl rings further link the mol-ecules along [001], also forming R 2 (2)(10) graph-set motifs, thereby generating (010) layers.

| S-EPMC4051092 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

Tweets

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data