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]
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
ChEBI ID
CHEMBL428730
CAS Number
92933-48-7
TTD ID
D0FF9F
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

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]
Molecular Interaction Atlas (MIA) 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.