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SummaryGeometryRelated PDB entries

XW2

Summary
Name:5-(1-acetylpiperidin-4-yl)-4-{(E)-[3,5-bis(trifluoromethyl)phenyl]diazenyl}-1,2-dihydro-3H-pyrazol-3-one
Formula:C18 H17 F6 N5 O2
Formal charge:0
Formula weight:449.35 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.015-(1-acetylpiperidin-4-yl)-4-{(E)-[3,5-bis(trifluoromethyl)phenyl]diazenyl}-1,2-dihydro-3H-pyrazol-3-one
OpenEye OEToolkits2.0.74-[(~{E})-[3,5-bis(trifluoromethyl)phenyl]diazenyl]-5-(1-ethanoylpiperidin-4-yl)-1,2-dihydropyrazol-3-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01FC(F)(F)c1cc(cc(c1)C(F)(F)F)/N=N/C=1C(=O)NNC=1C1CCN(CC1)C(C)=O
InChIInChI1.06InChI=1S/C18H17F6N5O2/c1-9(30)29-4-2-10(3-5-29)14-15(16(31)28-26-14)27-25-13-7-11(17(19,20)21)6-12(8-13)18(22,23)24/h6-8,10H,2-5H2,1H3,(H2,26,28,31)/b27-25+
InChIKeyInChI1.06FTZTXTWTLRLQHR-IMVLJIQESA-N
SMILES_CANONICALCACTVS3.385CC(=O)N1CCC(CC1)C2=C(N=Nc3cc(cc(c3)C(F)(F)F)C(F)(F)F)C(=O)NN2
SMILESCACTVS3.385CC(=O)N1CCC(CC1)C2=C(N=Nc3cc(cc(c3)C(F)(F)F)C(F)(F)F)C(=O)NN2
SMILES_CANONICALOpenEye OEToolkits2.0.7CC(=O)N1CCC(CC1)C2=C(C(=O)NN2)/N=N/c3cc(cc(c3)C(F)(F)F)C(F)(F)F
SMILESOpenEye OEToolkits2.0.7CC(=O)N1CCC(CC1)C2=C(C(=O)NN2)N=Nc3cc(cc(c3)C(F)(F)F)C(F)(F)F

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PDB entries from 2026-08-05

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