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
Classification
Compound class Synthetic organic
IUPAC Name
5-butyl-1H-pyrazole-3-carboxylic acid
Database Links
BindingDB Ligand 50220842
ChEMBL Ligand CHEMBL428730
GtoPdb PubChem SID 135649826
PubChem CID 6485181
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Tocris
LUF 6283
Cat. No. 4881