Chemical Components in the PDB

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JHP : Summary

Code

JHP

One-letter code

X

Molecule name

4-chloro-N-cyclopentyl-1-methyl-1H-pyrazole-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-chloro-N-cyclopentyl-1-methyl-1H-pyrazole-3-carboxamide
OpenEye OEToolkits 2.0.6 4-chloranyl-~{N}-cyclopentyl-1-methyl-pyrazole-3-carboxamide

Formula

C10 H14 Cl N3 O

Formal charge

0

Molecular weight

227.691 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C2(NC(c1c(cn(C)n1)Cl)=O)CCCC2
SMILES CACTVS 3.385 Cn1cc(Cl)c(n1)C(=O)NC2CCCC2
SMILES OpenEye OEToolkits 2.0.6 Cn1cc(c(n1)C(=O)NC2CCCC2)Cl
Canonical SMILES CACTVS 3.385 Cn1cc(Cl)c(n1)C(=O)NC2CCCC2
Canonical SMILES OpenEye OEToolkits 2.0.6 Cn1cc(c(n1)C(=O)NC2CCCC2)Cl

IUPAC InChI

InChI=1S/C10H14ClN3O/c1-14-6-8(11)9(13-14)10(15)12-7-4-2-3-5-7/h6-7H,2-5H2,1H3,(H,12,15)

IUPAC InChI key

AEWMHZKRUKXXFH-UHFFFAOYSA-N
JHP

wwPDB Information

Atom count

29 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-09-10

Last modified at

2018-10-05

Status

Released

Obsoleted

Not Assigned