Browse
Submit Data
Databases
API
Help

Dataset Information

22 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

(Z)-2-(4-tert-Butyl-phen-yl)-1-(4-chloro-1-ethyl-3-methyl-1H-pyrazol-5-yl)-2-cyano-vinyl pivalate.

ABSTRACT: In the title compound, C(24)H(30)ClN(3)O(2), the dihedral angle between the benzene and pyrazole rings is 56.86?(7)°. The C=C bond is significantly twisted, as indicated by the dihedral angle of 12.26?(1)° between the two sets of three atoms linked by the double bond.

SUBMITTER: Wang B

PROVIDER: S-EPMC3213477 | biostudies-literature | 2011 Aug

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

(Z)-2-(4-tert-Butyl-phen-yl)-1-(4-chloro-1-ethyl-3-methyl-1H-pyrazol-5-yl)-2-cyano-vinyl pivalate.

Wang Bao B Yu Haibo H Li Bin B

Acta crystallographica. Section E, Structure reports online 20110713 Pt 8

In the title compound, C(24)H(30)ClN(3)O(2), the dihedral angle between the benzene and pyrazole rings is 56.86 (7)°. The C=C bond is significantly twisted, as indicated by the dihedral angle of 12.26 (1)° between the two sets of three atoms linked by the double bond. ...[more]

PMID: 22091056

Similar Datasets

(E)-2-(4-tert-Butyl-phen-yl)-1-(4-chloro-1-ethyl-3-methyl-1H-pyrazol-5-yl)-2-cyano-ethenyl 2,2-dimethyl-propano-ate.

Project description:In the title compound, C(24)H(30)ClN(3)O(2), the dihedral angle between the aromatic rings is 30.78?(10)°.

| S-EPMC3011771 | biostudies-literature

(E)-2-(4-tert-But-ylphen-yl)-2-cyano-1-(3-methyl-1-vinyl-1H-pyrazol-5-yl)vinyl 2,2-dimethyl-propano-ate.

Project description:In the title compound, C(24)H(29)N(3)O(2), the dihedral angle between the benzene and pyrazole rings is 80.55?(7)°. The mol-ecule contains an acrylonitrile moiety and exists in an E conformation. Bioassay tests showed that the title compound exhibited higher acaricidal activity than its Z isomer.

| S-EPMC3254420 | biostudies-literature

(Z)-Ethyl 3-[bis-(4-chloro-3-ethyl-1-methyl-1H-pyrazol-5-yl-carbon-yl)amino]-3-(4-chloro-phen-yl)-2-cyano-propanoate.

Project description:The title compound, C(26)H(25)Cl(3)N(6)O(4), was prepared by the reaction of (Z)-ethyl 3-amino-3-(4-chloro-phen-yl)-2-cyano-acrylate and 4-chloro-3-ethyl-1-methyl-1H-pyrazole-5-carbonyl chloride. The dihedral angles between the chloro-benzene and the two pyrazole rings are 59.8 (2) and 33.3 (2)°. The two pyrazole rings are oriented to each other at a dihedral angle of 84.7 (2)°. The crystal packing is governed by inter-molecular C-H⋯O inter-actions, resulting in a three-dimensional network. The ethyl groups are disordered over two positions, with site-occupancy factors of 0.71/0.29 and 0.51/0.49.

| S-EPMC2968925 | biostudies-literature

2-Chloro-N-[1-(4-chloro-phen-yl)-3-cyano-1H-pyrazol-5-yl]acetamide.

Project description:The title compound, C(12)H(8)Cl(2)N(4)O, was synthesized by the reaction of 5-amino-1-(4-chloro-phen-yl)-1H-pyrazole-3-carbonitrile and 2-chloro-acetyl chloride. The dihedral angle between the pyrazole and benzene rings is 30.7?(3)°. In the crystal structure, strong N-H?O hydrogen bonds link the mol-ecules into chains along [001]. C-H?N hydrogen bonds are also present.

| S-EPMC3515326 | biostudies-literature

1-tert-Butyl 2-ethyl 5-chloro-3-(2-furo-yl)-1H-indole-1,2-dicarboxyl-ate.

Project description:In the title compound, C21H20ClNO6, the furan moiety is located above the mean plane of the indole ring and displays rotational disorder (i.e. rotation through 180°); the site occupancy of the major component is 0.809?(6). In the crystal, C-H?O inter-actions link the mol-ecules into chains which run parallel to the b axis.

| S-EPMC3588483 | biostudies-literature

3-tert-Butyl-1-(3-nitro-phen-yl)-1H-pyrazol-5-amine.

Project description:In the title compound, C(13)H(16)N(4)O(2), the pyrazole ring forms a dihedral angle of 50.61?(6)° with the 3-nitro-phenyl ring. The plane of the nitro group is twisted by 6.8?(7)° out of the plane of the phenyl ring. In the crystal, the mol-ecules are linked by N-H?N and N-H?O hydrogen bonds, forming sheets in the bc plane. In addition, a weak C-H?N inter-action is observed.

| S-EPMC3515264 | biostudies-literature

tert-Butyl 4-{[5-(4-chloro-phen-yl)-1-(4-fluoro-phen-yl)-1H-pyrazol-3-yl]carbon-yl}piperazine-1-carboxyl-ate.

Project description:In the title pyrazole derivative, C(25)H(26)ClFN(4)O(3), both benzene rings are twisted out of the plane through the pyrazole ring, with dihedral angles of 67.62?(10) and 27.63?(10)° for the fluoro- and chloro-substituted rings, respectively. The dihedral angle between the two benzene rings is 64.54?(9)°. The piperazine ring (with a chair conformation) is linked to the pyrazole ring via a carbonyl spacer and is orientated to lie to one side of the pyrazole plane. In addition to an intra-molecular C-H?N contact, there are inter-molecular C-H?O inter-actions, which generate a supra-molecular chain with an undulating topology along the c axis that is sustained by alternating centrosymmetric ten-membered {?HCNCO}(2) and {?HC3O}(2) synthons.

| S-EPMC2983130 | biostudies-literature

(3,5-Di-tert-butyl-2-eth-oxy-benzyl-idene)[2-(3,5-di-tert-butyl-1H-pyrazol-1-yl)eth-yl]amine.

Project description:The angles within the benzene ring in the title compound, C(30)H(49)N(3)O, ranging from 116.34 (16) to 124.18 (16)°, reflect the presence of electron-donating and electron-withdrawing substituents. The angles at the two electron-donating tert-butyl substituents are smaller than 120°, at the electron-withdrawing eth-oxy substituent larger than 120°, and at the imine substituent equal to 119.59 (16)°. The latter does not reflect the electron-donating nature of the imine group due to the presence of other substituents.

| S-EPMC3414966 | biostudies-literature

2-Chloro-N-[3-cyano-1-(3,4-dichloro-phen-yl)-1H-pyrazol-5-yl]acetamide.

Project description:In the title compound, C(12)H(7)Cl(3)N(4)O, the dihedral angle between the pyrazole and benzene rings is 35.6 (3)°. In the crystal, mol-ecules are linked by N-H⋯O hydrogen bonds generating C(4) chains propagating in [100].

| S-EPMC3344093 | biostudies-literature

Ethyl 2-{[5-(3-chloro-phen-yl)-1-phenyl-1H-pyrazol-3-yl]-oxy}acetate.

Project description:The title compound, C(19)H(17)ClN(2)O(3), was synthesized by the reaction of 5-(3-chloro-phen-yl)-1-phenyl-1H-pyrazol-3-ol and ethyl 2-bromo-acetate. In the crystal, the C- and N-linked benzene rings are twisted by 45.15?(3) and 53.55?(3)°, respectively, from the plane of the bridging 1H-pyrazole ring.

| S-EPMC3254470 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

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