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

Systemtic Name: [3-(4-chloranyl-3-methyl-phenyl)carbonyl-5-phosphono-1,4-dihydropyrazol-5-yl]phosphonic acid Openeye Name: [3-(4-chloro-3-methyl-benzoyl)-5-phosphono-1,4-dihydropyrazol-5-yl]phosphonic acid CAS Name: [3-[(4-chloro-3-methylphenyl)-oxomethyl]-5-phosphono-1,4-dihydropyrazol-5-yl]phosphonic acid IUPAC Name: [3-(4-chloro-3-methylbenzoyl)-5-phosphono-1,4-dihydropyrazol-5-yl]phosphonic acid Traditional Name: [5-(4-chloro-3-methyl-benzoyl)-3-phosphono-2-pyrazolin-3-yl]phosphonic acid Formula: C11H13ClN2O7P2 MolecularWeight: 382.630642

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)C(=O)C2=NNC(C2)(P(=O)(O)O)P(=O)(O)O)Cl

Isomeric SMILES

CC1=C(C=CC(=C1)C(=O)C2=NNC(C2)(P(=O)(O)O)P(=O)(O)O)Cl

InChI

InChI=1S/C11H13ClN2O7P2/c1-6-4-7(2-3-8(6)12)10(15)9-5-11(14-13-9,22(16,17)18)23(19,20)21/h2-4,14H,5H2,1H3,(H2,16,17,18)(H2,19,20,21)