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Summary Geometry Related PDB entries

Q0C

Summary

Name:	3-(4-chlorophenyl)-N-[4-methyl-3-(pyridin-4-yl)-1H-pyrazol-5-yl]propanamide
Formula:	C18 H17 Cl N4 O
Formal charge:	0
Formula weight:	340.807 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-(4-chlorophenyl)-N-[4-methyl-3-(pyridin-4-yl)-1H-pyrazol-5-yl]propanamide
OpenEye OEToolkits	2.0.7	3-(4-chlorophenyl)-~{N}-(4-methyl-3-pyridin-4-yl-1~{H}-pyrazol-5-yl)propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccc(cc1)CCC(=O)Nc1[NH]nc(c2ccncc2)c1C
InChI	InChI	1.03	InChI=1S/C18H17ClN4O/c1-12-17(14-8-10-20-11-9-14)22-23-18(12)21-16(24)7-4-13-2-5-15(19)6-3-13/h2-3,5-6,8-11H,4,7H2,1H3,(H2,21,22,23,24)
InChIKey	InChI	1.03	YPBDFUFBFVQJPF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1c([nH]nc1c2ccncc2)NC(=O)CCc3ccc(Cl)cc3
SMILES	CACTVS	3.385	Cc1c([nH]nc1c2ccncc2)NC(=O)CCc3ccc(Cl)cc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(n[nH]c1NC(=O)CCc2ccc(cc2)Cl)c3ccncc3
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(n[nH]c1NC(=O)CCc2ccc(cc2)Cl)c3ccncc3

222926

數據於2024-07-24公開中

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