PDB Chemical Component VC3

Ideal Model

Chemical Description

Name 3-(4-nitrophenyl)-1H-pyrazole
Formula C9 H7 N3 O2
Formal charge 0
Molecular weight 189.171 g/mol
Component type non-polymer

Chemical features

Atom count 21
Chiral atom count 0
Bond count 22
Aromatic bond count 11

Chemical Identifiers

Systematic name (ACDLabs) 3-(4-nitrophenyl)-1H-pyrazole
Systematic name (OpenEye OEToolkits) 3-(4-nitrophenyl)-1H-pyrazole

Chemical Descriptors

Stereo SMILES (CACTVS) [O-][N+](=O)c1ccc(cc1)c2cc[nH]n2
SMILES (CACTVS) [O-][N+](=O)c1ccc(cc1)c2cc[nH]n2
Stereo SMILES (OpenEye) c1cc(ccc1c2cc[nH]n2)[N+](=O)[O-]
InChI descriptor InChI=1/C9H7N3O2/c13-12(14)8-3-1-7(2-4-8)9-5-6-10-11-9/h1-6H,(H,10,11)/f/h10H
InChIKey descriptor IPIYADCDDIUVPS-KZFATGLACF

Status Information

Last modified 2008-10-14
Created 2007-09-28
Release status REL
Model PDB code 2VCZ
Processing site EBI