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

GtoPdb Ligand ID: 1591

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 65.98
Molecular weight 168.09
XLogP 2.38
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CCCCc1cc(n[nH]1)C(=O)O
Isomeric SMILES CCCCc1cc(n[nH]1)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)
InChI Key ZJTXSGLJNBAMJS-UHFFFAOYSA-N
References
1. van Herk T, Brussee J, van den Nieuwendijk AM, van der Klein PA, IJzerman AP, Stannek C, Burmeister A, Lorenzen A. (2003)
Pyrazole derivatives as partial agonists for the nicotinic acid receptor.
J. Med. Chem., 46 (18): 3945-51. [PMID:12930155]