Details of the Drug

General Information of Drug (ID: DMDCNZE)

Drug Name
5-(4-Chloro-benzyl)-1H-pyrazole-3-carboxylic acid
Synonyms CHEMBL341520; 5-(4-Chloro-benzyl)-1H-pyrazole-3-carboxylic acid; 1H-Pyrazole-3-carboxylic acid, 5-[(4-chlorophenyl)methyl]-; BDBM50132144
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 236.65
Logarithm of the Partition Coefficient (xlogp) 2.7
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C11H9ClN2O2
IUPAC Name
5-[(4-chlorophenyl)methyl]-1H-pyrazole-3-carboxylic acid
Canonical SMILES
C1=CC(=CC=C1CC2=CC(=NN2)C(=O)O)Cl
InChI
InChI=1S/C11H9ClN2O2/c12-8-3-1-7(2-4-8)5-9-6-10(11(15)16)14-13-9/h1-4,6H,5H2,(H,13,14)(H,15,16)
InChIKey
YKKXGQMJMUSFFP-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10857469
CAS Number
595610-52-9
TTD ID
D0G2LQ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Nicotinic acid receptor (HCAR2) TTWNV8U HCAR2_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Pyrazole derivatives as partial agonists for the nicotinic acid receptor. J Med Chem. 2003 Aug 28;46(18):3945-51.