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

Systemtic Name: [3-[4-(diethylamino)phenyl]carbonyl-5-phosphono-1,4-dihydropyrazol-5-yl]phosphonic acid Openeye Name: [3-[4-(diethylamino)benzoyl]-5-phosphono-1,4-dihydropyrazol-5-yl]phosphonic acid CAS Name: [3-[[4-(diethylamino)phenyl]-oxomethyl]-5-phosphono-1,4-dihydropyrazol-5-yl]phosphonic acid IUPAC Name: [3-[4-(diethylamino)benzoyl]-5-phosphono-1,4-dihydropyrazol-5-yl]phosphonic acid Traditional Name: [5-[4-(diethylamino)benzoyl]-3-phosphono-2-pyrazolin-3-yl]phosphonic acid Formula: C14H21N3O7P2 MolecularWeight: 405.279962

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C14H21N3O7P2/c1-3-17(4-2)11-7-5-10(6-8-11)13(18)12-9-14(16-15-12,25(19,20)21)26(22,23)24/h5-8,16H,3-4,9H2,1-2H3,(H2,19,20,21)(H2,22,23,24)