Chemical Components in the PDB

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7DE : Summary

Code

7DE

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C14 H15 N3 O4

Formal charge

0

Molecular weight

289.287 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 [O-][N+](=O)c1cccc(c1)n2nc(c(c2C)C(=O)OCC)C
SMILES CACTVS 3.341 CCOC(=O)c1c(C)nn(c1C)c2cccc(c2)[N+]([O-])=O
SMILES OpenEye OEToolkits 1.5.0 CCOC(=O)c1c(nn(c1C)c2cccc(c2)[N+](=O)[O-])C
Canonical SMILES CACTVS 3.341 CCOC(=O)c1c(C)nn(c1C)c2cccc(c2)[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CCOC(=O)c1c(nn(c1C)c2cccc(c2)[N+](=O)[O-])C

IUPAC InChI

InChI=1S/C14H15N3O4/c1-4-21-14(18)13-9(2)15-16(10(13)3)11-6-5-7-12(8-11)17(19)20/h5-8H,4H2,1-3H3

IUPAC InChI key

MSYGAHOHLUJIKV-UHFFFAOYSA-N
7DE

wwPDB Information

Atom count

36 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-11-30

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned