78003 <common-name>1H-Pyrazole-3-carboxylic acid, 4,5-dihydro-1-(2-methyl-4-sulfophenyl)-5-oxo-</common-name> <description nil="true"/> <cas>67939-25-7</cas> <pubchem-id>106978</pubchem-id> <chemical-formula>C11H10N2O6S1</chemical-formula> <weight>298.27</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">2026-04-04T11:23:05Z</created-at> <updated-at type="dateTime">2026-08-18T07:43:42Z</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=C(C=CC(=C1)S(O)(=O)=O)N1N=C(CC1=O)C(O)=O</moldb-smiles> <moldb-formula>C11H10N2O6S1</moldb-formula> <moldb-inchi>InChI=1S/C11H10N2O6S/c1-6-4-7(20(17,18)19)2-3-9(6)13-10(14)5-8(12-13)11(15)16/h2-4H,5H2,1H3,(H,15,16)(H,17,18,19)</moldb-inchi> <moldb-inchikey>WPBFQWYLRKBVCE-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">298.27</moldb-average-mass> <moldb-mono-mass type="decimal">298.025957</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>0</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>96260</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>CHEM073896</chemdb-id> <dsstox-id>DTXSID5070868</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00036300</susdat-id> <iupac>1-(2-methyl-4-sulfophenyl)-5-oxo-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>Benzenoids</superklass> <klass>Benzene and substituted derivatives</klass> <subklass>Benzenesulfonic acids and derivatives</subklass> <paper-count type="integer">0</paper-count> <sync-id>CED0156149</sync-id> <structure-inchikey>WPBFQWYLRKBVCE-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>100000000000000000000000000000021000000020100002004800000000000000080000000000000000000000000000000008000000020000020000000040000001000000000000000000002010000000000000000100000000000020100000000000000000000000000000040000000000000400000000000000000000000000000000000000000000180000000200000000000080100000000000000000000088000000000008000000008000000000000000000000000000000000000002000000200000000000000000400000000000042000000001400000000400000000000000020000080</structure-fingerprint> <structure-pattern-fingerprint>51000030898386008d0003c001083800001814000105200020b420408220085d440a0050119000000100410800c00000042002a4808c32410200743900a04080c711040012901403809010e000e203000804858051211f3240040462400209000c380c278048020260040000d4bc02c020c280500905e00471b8026002310002004400180cdc82080c060244882c0008191c28124c4014820304080000424084404310000010c00080104940057c25108ac00000894108401800039008400212a10020a404d8001a018000041411028004810010020051200d010204080003009018081002210004200000015112208202100830a242001ec208108052000406</structure-pattern-fingerprint> <structure-pickle>ï¾­Þ������������������������€���`������@(������@(������@h�������@h�������@(������@h�������� ������`�������(�������(�������(�������(�������(�������`�������(�������(�������(�������h��������(�����������h���h���h���h���h�������� ��� ���� �� � (� �������(� � �� ��(���h��� B���������������� ����������</structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:25:33Z</structure-indexed-at> </compound>