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9YD

Summary
Name:2-[3-(3,4-difluorophenyl)-5-hydroxy-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
Formula:C13 H7 F2 N3 O3 S
Formal charge:0
Formula weight:323.275 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.012-[3-(3,4-difluorophenyl)-5-hydroxy-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
OpenEye OEToolkits2.0.62-[3-[3,4-bis(fluoranyl)phenyl]-5-oxidanyl-pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c1(F)c(F)cc(cc1)c3cc(n(c2scc(n2)C(O)=O)n3)O
InChIInChI1.03InChI=1S/C13H7F2N3O3S/c14-7-2-1-6(3-8(7)15)9-4-11(19)18(17-9)13-16-10(5-22-13)12(20)21/h1-5,19H,(H,20,21)
InChIKeyInChI1.03YXHFYWFEFKHGGF-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385OC(=O)c1csc(n1)n2nc(cc2O)c3ccc(F)c(F)c3
SMILESCACTVS3.385OC(=O)c1csc(n1)n2nc(cc2O)c3ccc(F)c(F)c3
SMILES_CANONICALOpenEye OEToolkits2.0.6c1cc(c(cc1c2cc(n(n2)c3nc(cs3)C(=O)O)O)F)F
SMILESOpenEye OEToolkits2.0.6c1cc(c(cc1c2cc(n(n2)c3nc(cs3)C(=O)O)O)F)F

217705

PDB entries from 2024-03-27

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