Molecule ID: 66883654

IUPAC Name: 2-ethyl-4-[3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one

Description: The molecule is a benzoylpyrazole that is 1H-pyrazole substituted by an ethyl, 3-(2-methoxyethoxy)-2-methyl-4-(methylsulfonyl)benzoyl, and a hydroxy group at positions 1, 4 and 5, respectively. It is the active metabolite of the proherbicide, tolpyralate. It has a role as a metabolite and a herbicide. It is a sulfone, a member of toluenes, a benzoylpyrazole, an aromatic ketone, an aromatic ether, a pyrazole pesticide and an aromatic alcohol.

SMILES: CCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(OCCOC)c2C)c1=O

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

InChI: InChI=1S/C17H22N2O6S/c1-5-19-17(21)13(10-18-19)15(20)12-6-7-14(26(4,22)23)16(11(12)2)25-9-8-24-3/h6-7,10,18H,5,8-9H2,1-4H3

Molecular Properties:
- Polar Surface Area: 110.0 Ų
- LogP: 1.3