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EDD

Summary
Name:2-[3-(3-tert-butyl-5-{[(2,3-dichlorophenyl)carbamoyl]imino}-2,5-dihydro-1H-pyrazol-1-yl)phenyl]acetamide
Formula:C22 H23 Cl2 N5 O2
Formal charge:0
Formula weight:460.356 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.012-{3-[(5E)-3-tert-butyl-5-{[(2,3-dichlorophenyl)carbamoyl]imino}-2,5-dihydro-1H-pyrazol-1-yl]phenyl}acetamide
OpenEye OEToolkits1.7.02-[3-[5-tert-butyl-3-[(2,3-dichlorophenyl)carbamoylimino]-1H-pyrazol-2-yl]phenyl]ethanamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Clc1cccc(c1Cl)NC(=O)/N=C3\C=C(NN3c2cccc(c2)CC(=O)N)C(C)(C)C
SMILES_CANONICALCACTVS3.370CC(C)(C)C1=CC(=NC(=O)Nc2cccc(Cl)c2Cl)N(N1)c3cccc(CC(N)=O)c3
SMILESCACTVS3.370CC(C)(C)C1=CC(=NC(=O)Nc2cccc(Cl)c2Cl)N(N1)c3cccc(CC(N)=O)c3
SMILES_CANONICALOpenEye OEToolkits1.7.0CC(C)(C)C1=CC(=NC(=O)Nc2cccc(c2Cl)Cl)N(N1)c3cccc(c3)CC(=O)N
SMILESOpenEye OEToolkits1.7.0CC(C)(C)C1=CC(=NC(=O)Nc2cccc(c2Cl)Cl)N(N1)c3cccc(c3)CC(=O)N
InChIInChI1.03InChI=1S/C22H23Cl2N5O2/c1-22(2,3)17-12-19(27-21(31)26-16-9-5-8-15(23)20(16)24)29(28-17)14-7-4-6-13(10-14)11-18(25)30/h4-10,12,28H,11H2,1-3H3,(H2,25,30)(H,26,31)/b27-19+
InChIKeyInChI1.03LLLDJNNXZHGRQO-ZXVVBBHZSA-N

220113

PDB entries from 2024-05-22

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