96416 <common-name>4,5-Dihydro-5-oxo-4-[(3-phosphonophenyl)azo]-1-(4-sulphophenyl)-1H-pyrazole-3-carboxylic acid</common-name> <description>4,5-Dihydro-5-oxo-4-[(3-phosphonophenyl)azo]-1-(4-sulphophenyl)-1H-pyrazole-3-carboxylic acid belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds. This organic acid has the formula C16H13N4O9PS and an average molecular weight of 468.30 g/mol.</description> <cas>77394-55-9</cas> <pubchem-id>109527</pubchem-id> <chemical-formula>C16H13N4O9PS</chemical-formula> <weight>468.3</weight> <appearance nil="true"/> <melting-point nil="true"/> <boiling-point nil="true"/> <density nil="true"/> <solubility nil="true"/> <specific-gravity nil="true"/> <flash-point nil="true"/> <vapour-pressure nil="true"/> <route-of-exposure nil="true"/> <target nil="true"/> <mechanism-of-toxicity nil="true"/> <metabolism nil="true"/> <toxicity nil="true"/> <lethaldose nil="true"/> <carcinogenicity nil="true"/> <use-source nil="true"/> <min-risk-level nil="true"/> <health-effects nil="true"/> <symptoms nil="true"/> <treatment nil="true"/> <created-at type="dateTime">2026-04-05T04:17:30Z</created-at> <updated-at type="dateTime">2026-08-28T17:15:32Z</updated-at> <interacting-proteins nil="true"/> <wikipedia nil="true"/> <uniprot-id nil="true"/> <kegg-compound-id nil="true"/> <omim-id nil="true"/> <chebi-id nil="true"/> <biocyc-id nil="true"/> <ctd-id nil="true"/> <stitch-id nil="true"/> <drugbank-id nil="true"/> <pdb-id nil="true"/> <actor-id nil="true"/> <organism nil="true"/> <export type="boolean">true</export> <metabolizing-proteins nil="true"/> <transporting-proteins nil="true"/> <moldb-smiles>C1=CC(=CC(=C1)P(=O)(O)O)N=NC2C(=NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)O)C(=O)O</moldb-smiles> <moldb-formula>C16H13N4O9PS</moldb-formula> <moldb-inchi>InChI=1/C16H13N4O9PS/c21-15-13(18-17-9-2-1-3-11(8-9)30(24,25)26)14(16(22)23)19-20(15)10-4-6-12(7-5-10)31(27,28)29/h1-8,13H,(H,22,23)(H2,24,25,26)(H,27,28,29)</moldb-inchi> <moldb-inchikey>UFOWHPDKJWPTMS-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal" nil="true"/> <moldb-mono-mass type="decimal">468.0140856</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>-0.3</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id nil="true"/> <structure-image-file-name nil="true"/> <structure-image-content-type nil="true"/> <structure-image-file-size type="integer" nil="true"/> <structure-image-updated-at type="dateTime" nil="true"/> <biodb-id nil="true"/> <synthesis-reference nil="true"/> <structure-image-caption nil="true"/> <chemdb-id>CHEM092309</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00058523</susdat-id> <iupac>5-oxo-4-[(3-phosphonophenyl)diazenyl]-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid</iupac> <moldb-polar-surface-area nil="true"/> <moldb-refractivity nil="true"/> <moldb-polarizability nil="true"/> <moldb-rotatable-bond-count nil="true"/> <moldb-acceptor-count nil="true"/> <moldb-donor-count nil="true"/> <moldb-pka-strongest-acidic nil="true"/> <moldb-pka-strongest-basic nil="true"/> <moldb-physiological-charge nil="true"/> <moldb-number-of-rings nil="true"/> <moldb-alogps-logp nil="true"/> <moldb-alogps-logs nil="true"/> <moldb-alogps-solubility nil="true"/> <kingdom>Organic compounds</kingdom> <superklass>Organic acids and derivatives</superklass> <klass>Carboxylic acids and derivatives</klass> <subklass>Amino acids, peptides, and analogues</subklass> <paper-count type="integer">0</paper-count> <sync-id>CED0147254</sync-id> <structure-inchikey>UFOWHPDKJWPTMS-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>4000000000000000000000000000000000000000000000180800000005080000000000000000021000008020001002004000000000000001880000002000010000000008000000000008000000020000020000020000000001004080000000000000000010000000010000000100000000000001100000000000000000000100001000000000002800000000000000010000000000010000000000000000000000000000000000000000000080000000000040000000000088000000000000000000000000000000000000000000008000000000000000000000200000000000000000040020002000040000000000400000801400000000004001000000000</structure-fingerprint> 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