Chemical Components in the PDB

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Q5L : Summary

Code

Q5L

One-letter code

X

Molecule name

N-(propan-2-yl)-1H-pyrazole-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(propan-2-yl)-1H-pyrazole-3-carboxamide
OpenEye OEToolkits 2.0.7 ~{N}-propan-2-yl-1~{H}-pyrazole-3-carboxamide

Formula

C7 H11 N3 O

Formal charge

0

Molecular weight

153.182 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC(C)C)c1cc[NH]n1
SMILES CACTVS 3.385 CC(C)NC(=O)c1cc[nH]n1
SMILES OpenEye OEToolkits 2.0.7 CC(C)NC(=O)c1cc[nH]n1
Canonical SMILES CACTVS 3.385 CC(C)NC(=O)c1cc[nH]n1
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)NC(=O)c1cc[nH]n1

IUPAC InChI

InChI=1S/C7H11N3O/c1-5(2)9-7(11)6-3-4-8-10-6/h3-5H,1-2H3,(H,8,10)(H,9,11)

IUPAC InChI key

KIDXTSGRYSIIRY-UHFFFAOYSA-N
Q5L

wwPDB Information

Atom count

22 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-06-01

Last modified at

2023-12-15

Status

Released

Obsoleted

Not Assigned