46266 <common-name>3-methyl-1-p-tolyl-5-pyrazolone</common-name> <description>3-methyl-1-p-tolyl-5-pyrazolone (C11H12N2O) is an organic compound with an average molecular weight of 188.23 g/mol. 3-methyl-1-p-tolyl-5-pyrazolone belongs to the toluenes, a subclass of benzene and substituted derivatives within the organic compounds. This compound is found in or released from one recorded source: drinking water and water supply (drinking water). The recorded exposure route for this substance is oral.</description> <cas>86-92-0</cas> <pubchem-id>66591</pubchem-id> <chemical-formula>C11H12N2O</chemical-formula> <weight>188.23</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">2016-06-03T12:53:05Z</created-at> <updated-at type="dateTime">2026-08-18T08:52:34Z</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)C1=CC=C(C)C=C1</moldb-smiles> <moldb-formula>C11H12N2O</moldb-formula> <moldb-inchi>InChI=1S/C11H12N2O/c1-8-3-5-10(6-4-8)13-11(14)7-9(2)12-13/h3-6H,7H2,1-2H3</moldb-inchi> <moldb-inchikey>IOQOLGUXWSBWHR-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">188.23</moldb-average-mass> <moldb-mono-mass type="decimal">188.094963014</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>1.6</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>59960</chemspider-id> <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>CHEM045161</chemdb-id> <dsstox-id>DTXSID6052588</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin>REACH</stoff-ident-origin> <stoff-ident-id>SI00007311</stoff-ident-id> <susdat-id>NS00007461</susdat-id> <iupac>5-methyl-2-(4-methylphenyl)-4H-pyrazol-3-one</iupac> <moldb-polar-surface-area>32.67</moldb-polar-surface-area> <moldb-refractivity>54.53370000000002</moldb-refractivity> <moldb-polarizability>20.884838752067783</moldb-polarizability> <moldb-rotatable-bond-count>1</moldb-rotatable-bond-count> <moldb-acceptor-count>2</moldb-acceptor-count> <moldb-donor-count>0</moldb-donor-count> <moldb-pka-strongest-acidic>13.447239522499338</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-1.3424464654286918</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>2</moldb-number-of-rings> <moldb-alogps-logp>0.80</moldb-alogps-logp> <moldb-alogps-logs>-2.57</moldb-alogps-logs> <moldb-alogps-solubility>5.02e-01 g/l</moldb-alogps-solubility> <kingdom>Organic compounds</kingdom> <superklass>Benzenoids</superklass> <klass>Benzene and substituted derivatives</klass> <subklass>Toluenes</subklass> <paper-count type="integer">1</paper-count> <sync-id>CED0067243</sync-id> <structure-inchikey>IOQOLGUXWSBWHR-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>100000000005000000000000000000020000000000000002000000000000000000000000000000000000000000000000020000000000010000020080000000000000000000000000000000002000000000000000000000000000000020100000000000000000000000000000040000000000000000000000000010000000000000000000000000000000000000000000000000000080000000000000000000000000000000000000000000008000000000000000000000000000000000000002000000200000000000000000140000000000040000000000080000000400000000000000020000008</structure-fingerprint> <structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle type="binary" encoding="base64">776t3gAAAAAQAAAAAwAAAAAAAAAOAAAADwAAAIABBgBgAAAAAQMGACgAAAAD BAcAKAAAAAMDBwAoAAAAAwMGACgAAAADBAgAKAAAAAMCBgBgAAAAAgIGQCgA AAADBAZAaAAAAAMDAQZAaAAAAAMDAQZAKAAAAAMEBgBgAAAAAQMGQGgAAAAD AwEGQGgAAAADAwELAAEAAQIoAgIDIAMEIAQFKAIEBgADByAHCGgMCAloDAkK aAwKCwAKDGgMDA1oDAYBAA0HaAxCAgAAAAUBAgMEBgYICQoMDQcXBAAAAAAA AAAW </structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:13:21Z</structure-indexed-at> </compound>