Chemical Components in the PDB

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5DE : Summary

Code

5DE

One-letter code

X

Molecule name

1-(4-AMINOPHENYL)-3,5-DIMETHYL-1H-PYRAZOLE-4-CARBOXYLIC ACID ETHYL ESTER

Systematic names

ProgramVersionName
ACDLabs 10.04 ethyl 1-(4-aminophenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylate
OpenEye OEToolkits 1.5.0 ethyl 1-(4-aminophenyl)-3,5-dimethyl-pyrazole-4-carboxylate

Formula

C14 H17 N3 O2

Formal charge

0

Molecular weight

259.304 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(OCC)c2c(nn(c1ccc(N)cc1)c2C)C
SMILES CACTVS 3.341 CCOC(=O)c1c(C)nn(c1C)c2ccc(N)cc2
SMILES OpenEye OEToolkits 1.5.0 CCOC(=O)c1c(nn(c1C)c2ccc(cc2)N)C
Canonical SMILES CACTVS 3.341 CCOC(=O)c1c(C)nn(c1C)c2ccc(N)cc2
Canonical SMILES OpenEye OEToolkits 1.5.0 CCOC(=O)c1c(nn(c1C)c2ccc(cc2)N)C

IUPAC InChI

InChI=1S/C14H17N3O2/c1-4-19-14(18)13-9(2)16-17(10(13)3)12-7-5-11(15)6-8-12/h5-8H,4,15H2,1-3H3

IUPAC InChI key

FIEYZIRYXYDMSK-UHFFFAOYSA-N
5DE

wwPDB Information

Atom count

36 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-11-23

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned