Molecule ID: 11693711

IUPAC Name: 2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one

Description: The molecule is a pyrazole pesticide that is 1,3-dimethylpyrazol-5-ol in thich the hydrogen at position 4 has been replaced by a 2-(methylsulfonyl)-4-(trifluoromethyl)benzoyl group. A 4-hydroxyphenylpyruvate dioxygenase inhibitor, it is used as a herbicide (particularly in conjunction with the safener mefenpyr-diethyl) to control various broad-leaved weeds. It has a role as a herbicide, a carotenoid biosynthesis inhibitor, an EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor and an agrochemical. It is a pyrazole pesticide, an aromatic ketone, a sulfone and a member of (trifluoromethyl)benzenes.

SMILES: Cc1[nH]n(C)c(=O)c1C(=O)c1ccc(C(F)(F)F)cc1S(C)(=O)=O

SELFIES: [C][C][NH1][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][S][Branch1][C][C][=Branch1][C][=O][=O]

InChI: InChI=1S/C14H13F3N2O4S/c1-7-11(13(21)19(2)18-7)12(20)9-5-4-8(14(15,16)17)6-10(9)24(3,22)23/h4-6,18H,1-3H3

Molecular Properties:
- Polar Surface Area: 91.9 Ų
- LogP: 2.0