Chemical Components in the PDB

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LFP : Summary

Code

LFP

One-letter code

X

Molecule name

5-chloro-N-[(4-fluorophenyl)methyl]-1-methyl-1H-pyrazole-4-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 5-chloro-N-[(4-fluorophenyl)methyl]-1-methyl-1H-pyrazole-4-carboxamide
OpenEye OEToolkits 2.0.6 5-chloranyl-~{N}-[(4-fluorophenyl)methyl]-1-methyl-pyrazole-4-carboxamide

Formula

C12 H11 Cl F N3 O

Formal charge

0

Molecular weight

267.687 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n2(c(c(C(NCc1ccc(cc1)F)=O)cn2)Cl)C
SMILES CACTVS 3.385 Cn1ncc(C(=O)NCc2ccc(F)cc2)c1Cl
SMILES OpenEye OEToolkits 2.0.6 Cn1c(c(cn1)C(=O)NCc2ccc(cc2)F)Cl
Canonical SMILES CACTVS 3.385 Cn1ncc(C(=O)NCc2ccc(F)cc2)c1Cl
Canonical SMILES OpenEye OEToolkits 2.0.6 Cn1c(c(cn1)C(=O)NCc2ccc(cc2)F)Cl

IUPAC InChI

InChI=1S/C12H11ClFN3O/c1-17-11(13)10(7-16-17)12(18)15-6-8-2-4-9(14)5-3-8/h2-5,7H,6H2,1H3,(H,15,18)

IUPAC InChI key

HYVAEYATDXVPMU-UHFFFAOYSA-N
LFP

wwPDB Information

Atom count

29 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-02-22

Last modified at

2019-05-03

Status

Released

Obsoleted

Not Assigned