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Summary Geometry Related PDB entries

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Summary

Name:	N-(4-chlorophenyl)-N'-[1-methyl-3-oxo-2-phenyl-5-(propan-2-yl)-2,3-dihydro-1H-pyrazol-4-yl]urea
Formula:	C20 H21 Cl N4 O2
Formal charge:	0
Formula weight:	384.859 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(4-chlorophenyl)-N'-[1-methyl-3-oxo-2-phenyl-5-(propan-2-yl)-2,3-dihydro-1H-pyrazol-4-yl]urea
OpenEye OEToolkits	2.0.7	1-(4-chlorophenyl)-3-(1-methyl-3-oxidanylidene-2-phenyl-5-propan-2-yl-pyrazol-4-yl)urea

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccc(cc1)NC(=O)NC=1C(=O)N(c2ccccc2)N(C)C=1C(C)C
InChI	InChI	1.03	InChI=1S/C20H21ClN4O2/c1-13(2)18-17(23-20(27)22-15-11-9-14(21)10-12-15)19(26)25(24(18)3)16-7-5-4-6-8-16/h4-13H,1-3H3,(H2,22,23,27)
InChIKey	InChI	1.03	PAEBEUZTAPIOIO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)C1=C(NC(=O)Nc2ccc(Cl)cc2)C(=O)N(N1C)c3ccccc3
SMILES	CACTVS	3.385	CC(C)C1=C(NC(=O)Nc2ccc(Cl)cc2)C(=O)N(N1C)c3ccccc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)C1=C(C(=O)N(N1C)c2ccccc2)NC(=O)Nc3ccc(cc3)Cl
SMILES	OpenEye OEToolkits	2.0.7	CC(C)C1=C(C(=O)N(N1C)c2ccccc2)NC(=O)Nc3ccc(cc3)Cl

220113

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