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Summary Geometry Related PDB entries

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Summary

Name:	1-(2-azanylethyl)-3-(3,4-dichlorophenyl)-~{N}-(phenylmethyl)pyrazole-4-carboxamide
Formula:	C19 H18 Cl2 N4 O
Formal charge:	0
Formula weight:	389.278 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	1-(2-azanylethyl)-3-(3,4-dichlorophenyl)-~{N}-(phenylmethyl)pyrazole-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C19H18Cl2N4O/c20-16-7-6-14(10-17(16)21)18-15(12-25(24-18)9-8-22)19(26)23-11-13-4-2-1-3-5-13/h1-7,10,12H,8-9,11,22H2,(H,23,26)
InChIKey	InChI	1.03	SGRJJBWZENVDRI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	NCCn1cc(C(=O)NCc2ccccc2)c(n1)c3ccc(Cl)c(Cl)c3
SMILES	CACTVS	3.385	NCCn1cc(C(=O)NCc2ccccc2)c(n1)c3ccc(Cl)c(Cl)c3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CNC(=O)c2cn(nc2c3ccc(c(c3)Cl)Cl)CCN
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CNC(=O)c2cn(nc2c3ccc(c(c3)Cl)Cl)CCN

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PDB entries from 2024-09-11

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