Molecule ID: 11302979

IUPAC Name: 4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one

Description: The molecule is an aromatic ketone that is phenyl 1H-pyrazol-4-yl ketone in which the pyrazolyl group is substituted at positions 1 and 5 by methyl and hydroxy groups, respectively, and in which the phenyl group is substituted at positions 2, 3, and 4 by methyl, 4,5-dihydro-1,2-oxazol-3-yl, and methylsulfonyl groups, respectively. A potent inhibitor of 4-hydroxyphenylpyruvate dioxygenase (HPPD) that is rapily metabolised by corn to non-active substances, it is used as a herbicide for the treatment of broadleaf weeds. It has a role as a herbicide, an agrochemical, an EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor and a carotenoid biosynthesis inhibitor. It is a sulfone, a member of isoxazoles, an aromatic ketone and a pyrazolone.

SMILES: Cc1c(C(=O)c2c[nH]n(C)c2=O)ccc(S(C)(=O)=O)c1C1=NOCC1

SELFIES: [C][C][=C][Branch1][S][C][=Branch1][C][=O][C][=C][NH1][N][Branch1][C][C][C][Ring1][=Branch1][=O][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][Ring1][C][=N][O][C][C][Ring1][Branch1]

InChI: InChI=1S/C16H17N3O5S/c1-9-10(15(20)11-8-17-19(2)16(11)21)4-5-13(25(3,22)23)14(9)12-6-7-24-18-12/h4-5,8,17H,6-7H2,1-3H3

Molecular Properties:
- Polar Surface Area: 114.0 Ų
- LogP: 0.9