4-(3-methyl-5-oxidanylidene-4H-pyrazol-1-yl)benzoic acid; 3-oxidanylidenehexanoic acid

Systemtic Name: 4-(3-methyl-5-oxidanylidene-4H-pyrazol-1-yl)benzoic acid; 3-oxidanylidenehexanoic acid Openeye Name: 4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoic acid; 3-oxohexanoic acid CAS Name: 4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoic acid; 3-oxohexanoic acid IUPAC Name: 4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoic acid; 3-oxohexanoic acid Traditional Name: 3-ketohexanoic acid; 4-(5-keto-3-methyl-2-pyrazolin-1-yl)benzoic acid Formula: C17H20N2O6 MolecularWeight: 348.3505

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(=O)CC(=O)O.CC1=NN(C(=O)C1)C2=CC=C(C=C2)C(=O)O

Isomeric SMILES

CCCC(=O)CC(=O)O.CC1=NN(C(=O)C1)C2=CC=C(C=C2)C(=O)O

InChI

InChI=1S/C11H10N2O3.C6H10O3/c1-7-6-10(14)13(12-7)9-4-2-8(3-5-9)11(15)16;1-2-3-5(7)4-6(8)9/h2-5H,6H2,1H3,(H,15,16);2-4H2,1H3,(H,8,9)