Chemical Components in the PDB

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IWY : Summary

Code

IWY

One-letter code

X

Molecule name

ethyl 1-methyl-5-(propylcarbamoyl)-1H-pyrazole-4-carboxylate

Systematic names

ProgramVersionName
ACDLabs 12.01 ethyl 1-methyl-5-(propylcarbamoyl)-1H-pyrazole-4-carboxylate
OpenEye OEToolkits 2.0.7 ethyl 1-methyl-5-(propylcarbamoyl)pyrazole-4-carboxylate

Formula

C11 H17 N3 O3

Formal charge

0

Molecular weight

239.271 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Cn1ncc(C(=O)OCC)c1C(=O)NCCC
SMILES CACTVS 3.385 CCCNC(=O)c1n(C)ncc1C(=O)OCC
SMILES OpenEye OEToolkits 2.0.7 CCCNC(=O)c1c(cnn1C)C(=O)OCC
Canonical SMILES CACTVS 3.385 CCCNC(=O)c1n(C)ncc1C(=O)OCC
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCNC(=O)c1c(cnn1C)C(=O)OCC

IUPAC InChI

InChI=1S/C11H17N3O3/c1-4-6-12-10(15)9-8(7-13-14(9)3)11(16)17-5-2/h7H,4-6H2,1-3H3,(H,12,15)

IUPAC InChI key

NSQGAEZJPCGGAC-UHFFFAOYSA-N
IWY

wwPDB Information

Atom count

34 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-02-01

Last modified at

2022-10-07

Status

Released

Obsoleted

Not Assigned