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SummaryGeometryRelated PDB entries

AY6

Summary
Name:5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-(piperidin-1-yl)-1H-pyrazole-3-carboxamide
Synonyms:Rimonabant
Formula:C22 H21 Cl3 N4 O
Formal charge:0
Formula weight:463.787 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.015-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-(piperidin-1-yl)-1H-pyrazole-3-carboxamide
OpenEye OEToolkits2.0.65-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-~{N}-piperidin-1-yl-pyrazole-3-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01n2(c(c(C)c(C(=O)NN1CCCCC1)n2)c3ccc(cc3)Cl)c4c(Cl)cc(cc4)Cl
InChIInChI1.03InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)
InChIKeyInChI1.03JZCPYUJPEARBJL-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cc1c(nn(c2ccc(Cl)cc2Cl)c1c3ccc(Cl)cc3)C(=O)NN4CCCCC4
SMILESCACTVS3.385Cc1c(nn(c2ccc(Cl)cc2Cl)c1c3ccc(Cl)cc3)C(=O)NN4CCCCC4
SMILES_CANONICALOpenEye OEToolkits2.0.6Cc1c(n(nc1C(=O)NN2CCCCC2)c3ccc(cc3Cl)Cl)c4ccc(cc4)Cl
SMILESOpenEye OEToolkits2.0.6Cc1c(n(nc1C(=O)NN2CCCCC2)c3ccc(cc3Cl)Cl)c4ccc(cc4)Cl

218853

PDB entries from 2024-04-24

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