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

Systemtic Name: [3-(3-chloranyl-4-methoxy-phenyl)carbonyl-5-phosphono-1,4-dihydropyrazol-5-yl]phosphonic acid Openeye Name: [3-(3-chloro-4-methoxy-benzoyl)-5-phosphono-1,4-dihydropyrazol-5-yl]phosphonic acid CAS Name: [3-[(3-chloro-4-methoxyphenyl)-oxomethyl]-5-phosphono-1,4-dihydropyrazol-5-yl]phosphonic acid IUPAC Name: [3-(3-chloro-4-methoxybenzoyl)-5-phosphono-1,4-dihydropyrazol-5-yl]phosphonic acid Traditional Name: [5-(3-chloro-4-methoxy-benzoyl)-3-phosphono-2-pyrazolin-3-yl]phosphonic acid Formula: C11H13ClN2O8P2 MolecularWeight: 398.630042

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C(=O)C2=NNC(C2)(P(=O)(O)O)P(=O)(O)O)Cl

Isomeric SMILES

COC1=C(C=C(C=C1)C(=O)C2=NNC(C2)(P(=O)(O)O)P(=O)(O)O)Cl

InChI

InChI=1S/C11H13ClN2O8P2/c1-22-9-3-2-6(4-7(9)12)10(15)8-5-11(14-13-8,23(16,17)18)24(19,20)21/h2-4,14H,5H2,1H3,(H2,16,17,18)(H2,19,20,21)