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

Systemtic Name: [3-(3,5-dimethoxyphenyl)carbonyl-5-phosphono-1,4-dihydropyrazol-5-yl]phosphonic acid Openeye Name: [3-(3,5-dimethoxybenzoyl)-5-phosphono-1,4-dihydropyrazol-5-yl]phosphonic acid CAS Name: [3-[(3,5-dimethoxyphenyl)-oxomethyl]-5-phosphono-1,4-dihydropyrazol-5-yl]phosphonic acid IUPAC Name: [3-(3,5-dimethoxybenzoyl)-5-phosphono-1,4-dihydropyrazol-5-yl]phosphonic acid Traditional Name: [5-(3,5-dimethoxybenzoyl)-3-phosphono-2-pyrazolin-3-yl]phosphonic acid Formula: C12H16N2O9P2 MolecularWeight: 394.210962

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=CC(=C1)C(=O)C2=NNC(C2)(P(=O)(O)O)P(=O)(O)O)OC

Isomeric SMILES

COC1=CC(=CC(=C1)C(=O)C2=NNC(C2)(P(=O)(O)O)P(=O)(O)O)OC

InChI

InChI=1S/C12H16N2O9P2/c1-22-8-3-7(4-9(5-8)23-2)11(15)10-6-12(14-13-10,24(16,17)18)25(19,20)21/h3-5,14H,6H2,1-2H3,(H2,16,17,18)(H2,19,20,21)