335133 <common-name>4-[4-[[4-[bis(2-cyanoethyl)amino]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid</common-name> <description>4-[4-[[4-[bis(2-cyanoethyl)amino]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid is a compound with the formula C23H21N5O4S. It has an average molecular weight of 463.50 g/mol.</description> <cas>68541-05-9</cas> <pubchem-id>110522</pubchem-id> <chemical-formula>C23H21N5O4S</chemical-formula> <weight>463.5</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">2026-08-30T17:09:30Z</created-at> <updated-at type="dateTime">2026-08-30T17:09:30Z</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=CC2=CC=C(C=C2)N(CCC#N)CCC#N)C3=CC=C(C=C3)S(=O)(=O)O</moldb-smiles> <moldb-formula>C23H21N5O4S</moldb-formula> <moldb-inchi>InChI=1S/C23H21N5O4S/c1-17-22(23(29)28(26-17)20-8-10-21(11-9-20)33(30,31)32)16-18-4-6-19(7-5-18)27(14-2-12-24)15-3-13-25/h4-11,16H,2-3,14-15H2,1H3,(H,30,31,32)</moldb-inchi> <moldb-inchikey>JWBWZXYYSAFVDI-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal" nil="true"/> <moldb-mono-mass type="decimal">463.1314253</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>1.6</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>CHEM331026</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-[[4-[bis(2-cyanoethyl)amino]phenyl]methylidene]-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>CED0285608</sync-id> <structure-inchikey>JWBWZXYYSAFVDI-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>40000000000000904020000008000000000000000100000000027008000000004000000021000000020001002000000004000000000000000000000000000000000000000000008020000020000020000060000200001000000000000000000200010000000800000000014000000000000100000080000000000000000000000040000400408000008000000000010000000000000000000000000000000000000000000000000000088000000000000000000000088000000000000000000000000000000000000000000000000001000000002000000200000400000000000040000000000040000000000000000001400000000000000000004000</structure-fingerprint> 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