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

Systemtic Name: [3-(3-phenoxyphenyl)carbonyl-5-phosphono-1,4-dihydropyrazol-5-yl]phosphonic acid Openeye Name: [3-(3-phenoxybenzoyl)-5-phosphono-1,4-dihydropyrazol-5-yl]phosphonic acid CAS Name: [3-[oxo-(3-phenoxyphenyl)methyl]-5-phosphono-1,4-dihydropyrazol-5-yl]phosphonic acid IUPAC Name: [3-(3-phenoxybenzoyl)-5-phosphono-1,4-dihydropyrazol-5-yl]phosphonic acid Traditional Name: [5-(3-phenoxybenzoyl)-3-phosphono-2-pyrazolin-3-yl]phosphonic acid Formula: C16H16N2O8P2 MolecularWeight: 426.254362

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Descriptors Computed from Structure

Canonical SMILES:

C1C(=NNC1(P(=O)(O)O)P(=O)(O)O)C(=O)C2=CC(=CC=C2)OC3=CC=CC=C3

Isomeric SMILES

C1C(=NNC1(P(=O)(O)O)P(=O)(O)O)C(=O)C2=CC(=CC=C2)OC3=CC=CC=C3

InChI

InChI=1S/C16H16N2O8P2/c19-15(14-10-16(18-17-14,27(20,21)22)28(23,24)25)11-5-4-8-13(9-11)26-12-6-2-1-3-7-12/h1-9,18H,10H2,(H2,20,21,22)(H2,23,24,25)