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

Systemtic Name: [5-phosphono-3-[3-(trifluoromethyl)phenyl]carbonyl-1,4-dihydropyrazol-5-yl]phosphonic acid Openeye Name: [5-phosphono-3-[3-(trifluoromethyl)benzoyl]-1,4-dihydropyrazol-5-yl]phosphonic acid CAS Name: [3-[oxo-[3-(trifluoromethyl)phenyl]methyl]-5-phosphono-1,4-dihydropyrazol-5-yl]phosphonic acid IUPAC Name: [5-phosphono-3-[3-(trifluoromethyl)benzoyl]-1,4-dihydropyrazol-5-yl]phosphonic acid Traditional Name: [3-phosphono-5-[3-(trifluoromethyl)benzoyl]-2-pyrazolin-3-yl]phosphonic acid Formula: C11H11F3N2O7P2 MolecularWeight: 402.156972

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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)C(F)(F)F

Isomeric SMILES

C1C(=NNC1(P(=O)(O)O)P(=O)(O)O)C(=O)C2=CC(=CC=C2)C(F)(F)F

InChI

InChI=1S/C11H11F3N2O7P2/c12-11(13,14)7-3-1-2-6(4-7)9(17)8-5-10(16-15-8,24(18,19)20)25(21,22)23/h1-4,16H,5H2,(H2,18,19,20)(H2,21,22,23)