Details of the Drug

General Information of Drug (ID: DMZKJF8)

Drug Name

5-Phenethyl-1H-pyrazole-3-carboxylic acid

Synonyms

5-phenethyl-1H-pyrazole-3-carboxylic Acid; 595610-56-3; CHEMBL129385; 3-(2-phenylethyl)-1H-pyrazole-5-carboxylic acid; 1H-Pyrazole-3-carboxylic acid, 5-(2-phenylethyl)-; SCHEMBL1149172; SCHEMBL17672395; CTK7I6521; DTXSID50474116; MolPort-022-664-580; MolPort-022-231-591; BDBM50132146; STL426411; ZINC13526610; BBL035265; AKOS016013666; AKOS022947847; AJ-64058; 3-phenethyl-1H-pyrazole-5-carboxylic acid; AX8249620; 5-(2-phenylethyl)-1h-pyrazole-3-carboxylic acid

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)

216.24

Logarithm of the Partition Coefficient (xlogp)

2.3

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C12H12N2O2
IUPAC Name: 5-(2-phenylethyl)-1H-pyrazole-3-carboxylic acid
Canonical SMILES: C1=CC=C(C=C1)CCC2=CC(=NN2)C(=O)O
InChI: InChI=1S/C12H12N2O2/c15-12(16)11-8-10(13-14-11)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,13,14)(H,15,16)
InChIKey: HHEBXMNODWRUEV-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 11830866
CAS Number: 595610-56-3
TTD ID: D09UXZ

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)

MIA Detail

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.