propylpyrazoletriol   Click here for help

GtoPdb Ligand ID: 2819

Abbreviated name: PPT
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 1
Hydrogen bond donors 3
Rotatable bonds 5
Topological polar surface area 77.99
Molecular weight 386.16
XLogP 5.97
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCCc1c(nn(c1c1ccc(cc1)O)c1ccc(cc1)O)c1ccc(cc1)O
Isomeric SMILES CCCc1c(nn(c1c1ccc(cc1)O)c1ccc(cc1)O)c1ccc(cc1)O
InChI InChI=1S/C24H22N2O3/c1-2-3-22-23(16-4-10-19(27)11-5-16)25-26(18-8-14-21(29)15-9-18)24(22)17-6-12-20(28)13-7-17/h4-15,27-29H,2-3H2,1H3
InChI Key IOTXSIGGFRQYKW-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4,4',4''-(4-propyl-1H-pyrazole-1,3,5-triyl)triphenol
Database Links Click here for help
BindingDB Ligand 71263
CAS Registry No. 263717-53-9 (source: Scifinder)
ChEMBL Ligand CHEMBL441282
GtoPdb PubChem SID 135650845
PubChem CID 6095481
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Tocris
PPT
Cat. No. 1426