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Summary Geometry Related PDB entries

QC5

Summary

Name:	2-(4-(4-fluorophenyl)-5-(1H-pyrrol-1-yl)-1H-pyrazol-1-yl)-N,N-dimethylethanamine
Formula:	C17 H19 F N4
Formal charge:	0
Formula weight:	298.358 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-[4-(4-fluorophenyl)-3-(1H-pyrrol-1-yl)-1H-pyrazol-1-yl]-N,N-dimethylethanamine
OpenEye OEToolkits	1.9.2	2-[4-(4-fluorophenyl)-3-pyrrol-1-yl-pyrazol-1-yl]-N,N-dimethyl-ethanamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc3ccc(c1cn(nc1n2cccc2)CCN(C)C)cc3
InChI	InChI	1.03	InChI=1S/C17H19FN4/c1-20(2)11-12-22-13-16(14-5-7-15(18)8-6-14)17(19-22)21-9-3-4-10-21/h3-10,13H,11-12H2,1-2H3
InChIKey	InChI	1.03	ZCQVHVWVDAEXBJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C)CCn1cc(c2ccc(F)cc2)c(n1)n3cccc3
SMILES	CACTVS	3.385	CN(C)CCn1cc(c2ccc(F)cc2)c(n1)n3cccc3
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	CN(C)CCn1cc(c(n1)n2cccc2)c3ccc(cc3)F
SMILES	OpenEye OEToolkits	1.9.2	CN(C)CCn1cc(c(n1)n2cccc2)c3ccc(cc3)F

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