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LE7 : Summary

Code

LE7

One-letter code

X

Molecule name

N-[(4-fluorophenyl)methyl]-3-propyl-1H-pyrazole-5-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(4-fluorophenyl)methyl]-3-propyl-1H-pyrazole-5-carboxamide
OpenEye OEToolkits 2.0.6 ~{N}-[(4-fluorophenyl)methyl]-3-propyl-1~{H}-pyrazole-5-carboxamide

Formula

C14 H16 F N3 O

Formal charge

0

Molecular weight

261.295 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1c(cc(CCC)n1)C(NCc2ccc(cc2)F)=O
SMILES CACTVS 3.385 CCCc1cc([nH]n1)C(=O)NCc2ccc(F)cc2
SMILES OpenEye OEToolkits 2.0.6 CCCc1cc([nH]n1)C(=O)NCc2ccc(cc2)F
Canonical SMILES CACTVS 3.385 CCCc1cc([nH]n1)C(=O)NCc2ccc(F)cc2
Canonical SMILES OpenEye OEToolkits 2.0.6 CCCc1cc([nH]n1)C(=O)NCc2ccc(cc2)F

IUPAC InChI

InChI=1S/C14H16FN3O/c1-2-3-12-8-13(18-17-12)14(19)16-9-10-4-6-11(15)7-5-10/h4-8H,2-3,9H2,1H3,(H,16,19)(H,17,18)

IUPAC InChI key

KKFBJVYZUOHAJE-UHFFFAOYSA-N
LE7

wwPDB Information

Atom count

35 (19 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