[3-(3-methylphenyl)carbonyl-5-phosphono-1,4-dihydropyrazol-5-yl]phosphonic acid

Systemtic Name: [3-(3-methylphenyl)carbonyl-5-phosphono-1,4-dihydropyrazol-5-yl]phosphonic acid Openeye Name: [3-(3-methylbenzoyl)-5-phosphono-1,4-dihydropyrazol-5-yl]phosphonic acid CAS Name: [3-[(3-methylphenyl)-oxomethyl]-5-phosphono-1,4-dihydropyrazol-5-yl]phosphonic acid IUPAC Name: [3-(3-methylbenzoyl)-5-phosphono-1,4-dihydropyrazol-5-yl]phosphonic acid Traditional Name: (5-m-toluoyl-3-phosphono-2-pyrazolin-3-yl)phosphonic acid Formula: C11H14N2O7P2 MolecularWeight: 348.185582

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC(=C1)C(=O)C2=NNC(C2)(P(=O)(O)O)P(=O)(O)O

Isomeric SMILES

CC1=CC=CC(=C1)C(=O)C2=NNC(C2)(P(=O)(O)O)P(=O)(O)O

InChI

InChI=1S/C11H14N2O7P2/c1-7-3-2-4-8(5-7)10(14)9-6-11(13-12-9,21(15,16)17)22(18,19)20/h2-5,13H,6H2,1H3,(H2,15,16,17)(H2,18,19,20)