336067 <common-name>4-benzyl-2-(2,2-dimethylthian-4-yl)-5-phenyl-4h-pyrazol-3-one</common-name> <description>4-benzyl-2-(2,2-dimethylthian-4-yl)-5-phenyl-4h-pyrazol-3-one is a chemical compound with the formula C23H26N2OS. It has an average molecular weight of 378.50 g/mol.</description> <cas>102689-18-9</cas> <pubchem-id>13446024</pubchem-id> <chemical-formula>C23H26N2OS</chemical-formula> <weight>378.5</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">2026-08-30T18:22:02Z</created-at> <updated-at type="dateTime">2026-08-30T18:22:02Z</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(CC(CCS1)N2C(=O)C(C(=N2)C3=CC=CC=C3)CC4=CC=CC=C4)C</moldb-smiles> <moldb-formula>C23H26N2OS</moldb-formula> <moldb-inchi>InChI=1S/C23H26N2OS/c1-23(2)16-19(13-14-27-23)25-22(26)20(15-17-9-5-3-6-10-17)21(24-25)18-11-7-4-8-12-18/h3-12,19-20H,13-16H2,1-2H3</moldb-inchi> <moldb-inchikey>OCLUTEANPSAGSO-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal" nil="true"/> <moldb-mono-mass type="decimal">378.1765846</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>5.2</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>CHEM331960</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-benzyl-2-(2,2-dimethylthian-4-yl)-5-phenyl-4h-pyrazol-3-one</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>Organoheterocyclic compounds</superklass> <klass>Thianes</klass> <subklass nil="true"/> <paper-count type="integer" nil="true"/> <sync-id>CED0286530</sync-id> <structure-inchikey>OCLUTEANPSAGSO-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>4000000000000000000800000000000080000000000000000000000008000040000000000040020000000000000002004000000000000000020000000000000080200000000000000008800000000000020000011004000000000008000000010000400000000000000000400000000000040020100000000000400000000120000000048200000820000000000000000800000000100000000000000000020000000000004000000000000080000000000000000008000000000000000000000000008000000000000000000000004000000000000000000000220000000800000000000000000000040000000020000000000400000000000000000000000</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�B���������������� ������ �����������������</structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T05:37:36Z</structure-indexed-at> </compound>