4-[3-(1,3-benzodioxol-5-yl)-2-methyl-4-methylsulfonyl-phenyl]carbonyl-2-ethyl-1H-pyrazol-3-one

Systemtic Name: 4-[3-(1,3-benzodioxol-5-yl)-2-methyl-4-methylsulfonyl-phenyl]carbonyl-2-ethyl-1H-pyrazol-3-one Openeye Name: 4-[3-(1,3-benzodioxol-5-yl)-2-methyl-4-methylsulfonyl-benzoyl]-2-ethyl-1H-pyrazol-3-one CAS Name: 4-[[3-(1,3-benzodioxol-5-yl)-2-methyl-4-methylsulfonylphenyl]-oxomethyl]-2-ethyl-1H-pyrazol-3-one IUPAC Name: 4-[3-(1,3-benzodioxol-5-yl)-2-methyl-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one Traditional Name: 4-[3-(1,3-benzodioxol-5-yl)-4-mesyl-2-methyl-benzoyl]-2-ethyl-3-pyrazolin-3-one Formula: C21H20N2O6S MolecularWeight: 428.4583

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C(=O)C(=CN1)C(=O)C2=C(C(=C(C=C2)S(=O)(=O)C)C3=CC4=C(C=C3)OCO4)C

Isomeric SMILES

CCN1C(=O)C(=CN1)C(=O)C2=C(C(=C(C=C2)S(=O)(=O)C)C3=CC4=C(C=C3)OCO4)C

InChI

InChI=1S/C21H20N2O6S/c1-4-23-21(25)15(10-22-23)20(24)14-6-8-18(30(3,26)27)19(12(14)2)13-5-7-16-17(9-13)29-11-28-16/h5-10,22H,4,11H2,1-3H3