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]
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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

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]

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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.