pyrazolone, 1   Click here for help

GtoPdb Ligand ID: 5831

Synonyms: compound 43 [PMID:16697190] [1] | compound 43 [PMID:23160941] [2]
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 67.54
Molecular weight 384.14
XLogP 3.7
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C(Nc1c(C(C)C)n(n(c1=O)c1ccccc1)C)Nc1ccc(cc1)Cl
Isomeric SMILES O=C(Nc1c(C(C)C)n(n(c1=O)c1ccccc1)C)Nc1ccc(cc1)Cl
InChI InChI=1S/C20H21ClN4O2/c1-13(2)18-17(23-20(27)22-15-11-9-14(21)10-12-15)19(26)25(24(18)3)16-7-5-4-6-8-16/h4-13H,1-3H3,(H2,22,23,27)
InChI Key PAEBEUZTAPIOIO-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-(4-chlorophenyl)-1-(1-methyl-3-oxo-2-phenyl-5-propan-2-ylpyrazol-4-yl)urea
Synonyms Click here for help
compound 43 [PMID:16697190] [1] | compound 43 [PMID:23160941] [2]
Database Links Click here for help
ChEMBL Ligand CHEMBL379761
GtoPdb PubChem SID 178102456
PubChem CID 24776341
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Tocris
TC-FPR 43
Cat. No. 4624