Details of the Drug

General Information of Drug (ID: DMXKQFM)

Drug Name

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

Synonyms

5-Butyl-1H-pyrazole-3-carboxylic acid; 92933-48-7; 5-Butyl-2H-pyrazole-3-carboxylic acid; 3-butyl-1H-pyrazole-5-carboxylic acid; CHEMBL428730; 890624-89-2; 3-butylpyrazole-5-carboxylic acid; 5-n-butyl-1H-pyrazole-3-carboxylic acid; BAS 13299640; AC1O5JK4; GTPL1591; SCHEMBL1527555; CTK8F6771; CTK6D6234; MolPort-027-640-734; ZJTXSGLJNBAMJS-UHFFFAOYSA-N; MolPort-002-026-457; ZX-AV000908; ZINC4386887; STL257894; BDBM50220842; BBL030719; 2213AF; SBB027985; AKOS024458395; 5-butyl-1H-pyrazol-3-carboxylic acid; AKOS000301963; CHM0075795

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)

168.19

Logarithm of the Partition Coefficient (xlogp)

1.8

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C8H12N2O2
IUPAC Name: 5-butyl-1H-pyrazole-3-carboxylic acid
Canonical SMILES: CCCCC1=CC(=NN1)C(=O)O
InChI: InChI=1S/C8H12N2O2/c1-2-3-4-6-5-7(8(11)12)10-9-6/h5H,2-4H2,1H3,(H,9,10)(H,11,12)
InChIKey: ZJTXSGLJNBAMJS-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 6485181
CAS Number: 92933-48-7
TTD ID: D0FF9F

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	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 1591).
2	Pyrazole derivatives as partial agonists for the nicotinic acid receptor. J Med Chem. 2003 Aug 28;46(18):3945-51.