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

Systemtic Name: [3-(3,5-dimethylphenyl)carbonyl-5-phosphono-1,4-dihydropyrazol-5-yl]phosphonic acid Openeye Name: [3-(3,5-dimethylbenzoyl)-5-phosphono-1,4-dihydropyrazol-5-yl]phosphonic acid CAS Name: [3-[(3,5-dimethylphenyl)-oxomethyl]-5-phosphono-1,4-dihydropyrazol-5-yl]phosphonic acid IUPAC Name: [3-(3,5-dimethylbenzoyl)-5-phosphono-1,4-dihydropyrazol-5-yl]phosphonic acid Traditional Name: [5-(3,5-dimethylbenzoyl)-3-phosphono-2-pyrazolin-3-yl]phosphonic acid Formula: C12H16N2O7P2 MolecularWeight: 362.212162

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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)C

Isomeric SMILES

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

InChI

InChI=1S/C12H16N2O7P2/c1-7-3-8(2)5-9(4-7)11(15)10-6-12(14-13-10,22(16,17)18)23(19,20)21/h3-5,14H,6H2,1-2H3,(H2,16,17,18)(H2,19,20,21)