Molecule ID: 18772482

IUPAC Name: [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenyl] 2,2-dimethylpropanoate

Description: The molecule is a member of the class of pyrazoles that is ethene in which the hydrogens at position 1 have been replaced by p-tert-butylphenyl and cyano groups, while the hydrogens at position 2 have been replaced by pivaloyloxy and 1,3,4-trimethylpyrazol-5-yl groups (the E isomer). A proacaricide (by hydrolysis of the pivalate ester linkage to give the corresponding enol), it was formerly used for the control of mites in fruit, vegetables and tea. It has a role as a proacaricide and an agrochemical. It is a nitrile, a pivalate ester and a member of pyrazoles.

SMILES: Cc1nn(C)c(/C(OC(=O)C(C)(C)C)=C(\C#N)c2ccc(C(C)(C)C)cc2)c1C

SELFIES: [C][C][=N][N][Branch1][C][C][C][Branch2][Ring2][Branch2][/C][Branch1][=C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][Branch1][Ring1][\C][#N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][=C][Ring2][Ring1][O][C]

InChI: InChI=1S/C24H31N3O2/c1-15-16(2)26-27(9)20(15)21(29-22(28)24(6,7)8)19(14-25)17-10-12-18(13-11-17)23(3,4)5/h10-13H,1-9H3/b21-19-

Molecular Properties:
- Polar Surface Area: 67.9 Ų
- LogP: 5.4