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Summary Geometry Related PDB entries

A1EKV

Summary

Name:	3-[bis(fluoranyl)methyl]-~{N}-cyclopropyl-~{N}-[2-(2,4-dichlorophenyl)prop-2-enyl]-5-fluoranyl-1-methyl-pyrazole-4-carboxamide
Formula:	C18 H16 Cl2 F3 N3 O
Formal charge:	0
Formula weight:	418.24 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	3-[bis(fluoranyl)methyl]-~{N}-cyclopropyl-~{N}-[2-(2,4-dichlorophenyl)prop-2-enyl]-5-fluoranyl-1-methyl-pyrazole-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C18H16Cl2F3N3O/c1-9(12-6-3-10(19)7-13(12)20)8-26(11-4-5-11)18(27)14-15(16(21)22)24-25(2)17(14)23/h3,6-7,11,16H,1,4-5,8H2,2H3
InChIKey	InChI	1.06	RLCQQUQJUHSLLN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1nc(C(F)F)c(c1F)C(=O)N(CC(=C)c2ccc(Cl)cc2Cl)C3CC3
SMILES	CACTVS	3.385	Cn1nc(C(F)F)c(c1F)C(=O)N(CC(=C)c2ccc(Cl)cc2Cl)C3CC3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cn1c(c(c(n1)C(F)F)C(=O)N(CC(=C)c2ccc(cc2Cl)Cl)C3CC3)F
SMILES	OpenEye OEToolkits	2.0.7	Cn1c(c(c(n1)C(F)F)C(=O)N(CC(=C)c2ccc(cc2Cl)Cl)C3CC3)F

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PDB entries from 2026-04-01

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