VU-1545   Click here for help

GtoPdb Ligand ID: 4059

Synonyms: VU1545
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 89.54
Molecular weight 402.11
XLogP 5.54
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES O=C(c1ccc(cc1)[N+](=O)[O-])Nc1cc(nn1c1ccccc1F)c1ccccc1
Isomeric SMILES O=C(c1ccc(cc1)[N+](=O)[O-])Nc1cc(nn1c1ccccc1F)c1ccccc1
InChI InChI=1S/C22H15FN4O3/c23-18-8-4-5-9-20(18)26-21(14-19(25-26)15-6-2-1-3-7-15)24-22(28)16-10-12-17(13-11-16)27(29)30/h1-14H,(H,24,28)
InChI Key BRAZLURTFMCAHU-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-[2-(2-fluorophenyl)-5-phenylpyrazol-3-yl]-4-nitrobenzamide
Synonyms Click here for help
VU1545
Database Links Click here for help
ChEMBL Ligand CHEMBL210846
GtoPdb PubChem SID 178100883
PubChem CID 11625520
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Tocris
VU 1545
Cat. No. 3325