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1PP

Summary
Name:1-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)-3-(2,3-dichlorophenyl)urea
Formula:C20 H20 Cl2 N4 O
Formal charge:0
Formula weight:403.305 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.011-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)-3-(2,3-dichlorophenyl)urea
OpenEye OEToolkits1.7.61-[2,3-bis(chloranyl)phenyl]-3-(5-tert-butyl-2-phenyl-pyrazol-3-yl)urea

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Clc1cccc(c1Cl)NC(=O)Nc3cc(nn3c2ccccc2)C(C)(C)C
InChIInChI1.03InChI=1S/C20H20Cl2N4O/c1-20(2,3)16-12-17(26(25-16)13-8-5-4-6-9-13)24-19(27)23-15-11-7-10-14(21)18(15)22/h4-12H,1-3H3,(H2,23,24,27)
InChIKeyInChI1.03ZFJZXGAFKPFNSG-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.370CC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)n(n1)c3ccccc3
SMILESCACTVS3.370CC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)n(n1)c3ccccc3
SMILES_CANONICALOpenEye OEToolkits1.7.6CC(C)(C)c1cc(n(n1)c2ccccc2)NC(=O)Nc3cccc(c3Cl)Cl
SMILESOpenEye OEToolkits1.7.6CC(C)(C)c1cc(n(n1)c2ccccc2)NC(=O)Nc3cccc(c3Cl)Cl

223532

数据于2024-08-07公开中

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