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

Systemtic Name: [3-(3-bromophenyl)carbonyl-5-phosphono-1,4-dihydropyrazol-5-yl]phosphonic acid Openeye Name: [3-(3-bromobenzoyl)-5-phosphono-1,4-dihydropyrazol-5-yl]phosphonic acid CAS Name: [3-[(3-bromophenyl)-oxomethyl]-5-phosphono-1,4-dihydropyrazol-5-yl]phosphonic acid IUPAC Name: [3-(3-bromobenzoyl)-5-phosphono-1,4-dihydropyrazol-5-yl]phosphonic acid Traditional Name: [5-(3-bromobenzoyl)-3-phosphono-2-pyrazolin-3-yl]phosphonic acid Formula: C10H11BrN2O7P2 MolecularWeight: 413.055062

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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)Br

Isomeric SMILES

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

InChI

InChI=1S/C10H11BrN2O7P2/c11-7-3-1-2-6(4-7)9(14)8-5-10(13-12-8,21(15,16)17)22(18,19)20/h1-4,13H,5H2,(H2,15,16,17)(H2,18,19,20)