C646

Ligand id: 7004

Name: C646

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 126.25
Molecular weight 445.13
XLogP 6.24
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
4-[(4Z)-4-{[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene}-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl]benzoic acid
Database Links
CAS Registry No. 328968-36-1
ChEMBL Ligand CHEMBL1797936
PubChem CID 1285941
Search Google for chemical match using the InChIKey HEKJYZZSCQBJGB-UNOMPAQXSA-N
Search Google for chemicals with the same backbone HEKJYZZSCQBJGB
Search UniChem for chemical match using the InChIKey HEKJYZZSCQBJGB-UNOMPAQXSA-N
Search UniChem for chemicals with the same backbone HEKJYZZSCQBJGB
Comments
The structure represented here was drawn from [1], with our structure showing the charges on the nitro functional group. However, this molecule is drawn with one unspecified bond in [2] which matches PubChem CID 2871948.