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Summary Geometry Related PDB entries

A1A51

Summary

Name:	ethyl 1,4-dimethyl-5-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-1H-pyrazole-3-carboxylate
Formula:	C15 H16 F3 N3 O2
Formal charge:	0
Formula weight:	327.302 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	ethyl 1,4-dimethyl-5-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-1H-pyrazole-3-carboxylate
OpenEye OEToolkits	2.0.7	ethyl 1,4-dimethyl-5-[[6-(trifluoromethyl)pyridin-3-yl]methyl]pyrazole-3-carboxylate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Cn1nc(C(=O)OCC)c(C)c1Cc1ccc(nc1)C(F)(F)F
InChI	InChI	1.06	InChI=1S/C15H16F3N3O2/c1-4-23-14(22)13-9(2)11(21(3)20-13)7-10-5-6-12(19-8-10)15(16,17)18/h5-6,8H,4,7H2,1-3H3
InChIKey	InChI	1.06	SAGNBFFNMIQFHV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCOC(=O)c1nn(C)c(Cc2ccc(nc2)C(F)(F)F)c1C
SMILES	CACTVS	3.385	CCOC(=O)c1nn(C)c(Cc2ccc(nc2)C(F)(F)F)c1C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCOC(=O)c1c(c(n(n1)C)Cc2ccc(nc2)C(F)(F)F)C
SMILES	OpenEye OEToolkits	2.0.7	CCOC(=O)c1c(c(n(n1)C)Cc2ccc(nc2)C(F)(F)F)C

247947

PDB entries from 2026-01-21

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