326465 <common-name>4-[4-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid</common-name> <description>4-[4-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid is a compound with the chemical formula C21H21N3O4S. It has an average molecular weight of 411.50 g/mol.</description> <cas nil="true"/> <pubchem-id>216406</pubchem-id> <chemical-formula>C21H21N3O4S</chemical-formula> <weight>411.5</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">2026-08-30T04:46:26Z</created-at> <updated-at type="dateTime">2026-08-30T04:46:26Z</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>CC1=NN(C(=O)C1=CC=CC2=CC=C(C=C2)N(C)C)C3=CC=C(C=C3)S(=O)(=O)O</moldb-smiles> <moldb-formula>C21H21N3O4S</moldb-formula> <moldb-inchi>InChI=1S/C21H21N3O4S/c1-15-20(6-4-5-16-7-9-17(10-8-16)23(2)3)21(25)24(22-15)18-11-13-19(14-12-18)29(26,27)28/h4-14H,1-3H3,(H,26,27,28)</moldb-inchi> <moldb-inchikey>IUBTULPNWIVGIG-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal" nil="true"/> <moldb-mono-mass type="decimal">411.1252773</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>2.9</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>CHEM322358</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id nil="true"/> <iupac>4-[4-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic 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>Benzenoids</superklass> <klass>Benzene and substituted derivatives</klass> <subklass>Benzenesulfonic acids and derivatives</subklass> <paper-count type="integer" nil="true"/> <sync-id>CED0277084</sync-id> <structure-inchikey>IUBTULPNWIVGIG-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>40000000000000100020000008000000000000004100000000005000000000000000000021000000020001002040000000000080000000000000000000000000000000000000008000000020004020000040000200001000004000000000000000010000001000000000034020000000000100000080000000000000000000000040000000008000008000000000110000000000000000000000000000000000000000000000000000180000000000000000000000088000000000000000000000000000000000000000000000000000000800002000000200000000000000000040000000000040000000000000000000400000000000000000044000</structure-fingerprint> <structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle>ï¾­Þ������������������������€���`�������(�������(�������(�������(�������(�������(�������h��������h��������h�������@(������@h�������@h�������@(������@h�������@h��������(�������`�������`������@(������@h�������@h�������@(������@h�������@h�������� ������(�������(�������`�����������(��� �� ��(��� ��(��� � (� �h���h�� h� �h���h� � �������� ��h���h���h���h���h����������������� � h���h�B������������� �� �����������������</structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T05:30:05Z</structure-indexed-at> </compound>