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

Systemtic Name: [3-(4-tert-butylphenyl)carbonyl-5-phosphono-1,4-dihydropyrazol-5-yl]phosphonic acid Openeye Name: [3-(4-tert-butylbenzoyl)-5-phosphono-1,4-dihydropyrazol-5-yl]phosphonic acid CAS Name: [3-[(4-tert-butylphenyl)-oxomethyl]-5-phosphono-1,4-dihydropyrazol-5-yl]phosphonic acid IUPAC Name: [3-(4-tert-butylbenzoyl)-5-phosphono-1,4-dihydropyrazol-5-yl]phosphonic acid Traditional Name: [5-(4-tert-butylbenzoyl)-3-phosphono-2-pyrazolin-3-yl]phosphonic acid Formula: C14H20N2O7P2 MolecularWeight: 390.265322

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C14H20N2O7P2/c1-13(2,3)10-6-4-9(5-7-10)12(17)11-8-14(16-15-11,24(18,19)20)25(21,22)23/h4-7,16H,8H2,1-3H3,(H2,18,19,20)(H2,21,22,23)