Molecule ID: 5287539

IUPAC Name: 2-tert-butyl-4-(2-chloro-4-methylsulfonylbenzoyl)-5-(2,4-dichlorophenyl)-1H-pyrazol-3-one

Description: The molecule is a dichlorobenzene, a sulfone, an aromatic ketone and a benzoylpyrazole. It has a role as an EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor.

SMILES: CC(C)(C)n1[nH]c(-c2ccc(Cl)cc2Cl)c(C(=O)c2ccc(S(C)(=O)=O)cc2Cl)c1=O

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

InChI: InChI=1S/C21H19Cl3N2O4S/c1-21(2,3)26-20(28)17(18(25-26)13-7-5-11(22)9-15(13)23)19(27)14-8-6-12(10-16(14)24)31(4,29)30/h5-10,25H,1-4H3

Molecular Properties:
- Polar Surface Area: 91.9 Ų
- LogP: 5.2