Basic information
- CAS
321863-60-9- Standard SMILES
Cc1nn(-c2ccccc2)c(Cl)c1C=C1N=C(c2ccc(I)cc2)OC1=O- InChIKey
AQQYFFQSXLONEO-UHFFFAOYSA-N- Molecular formula
- C20H13ClIN3O2
- Average molar mass
- 489.7 g/mol
Names & identifiers
- Preferred name
- 4-((5-Chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylene)-2-(4-iodophenyl)oxazol-5(4H)-one
- IUPAC
- 4-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one
- English name
- 4-[(5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylene]-2-(4-iodophenyl)-1,3-oxazol-5(4H)-one
- Molecular formula
- C20H13ClIN3O2
- Molecular weight
- 489.69
Names & synonyms
4-((5-Chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylene)-2-(4-iodophenyl)oxazol-5(4H)-one5(4H)-Oxazolone, 4-[(5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylene]-2-(4-iodophenyl)-4-[(5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylene]-2-(4-iodophenyl)-1,3-oxazol-5(4H)-one
Database identifiers
- CAS
321863-60-9
Properties
Computed structural properties
- XLogP
- 5.5
- Topological polar surface area
- 56.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 627
Physicochemical properties
- Boiling point
- 564.9 · 564.9±60.0 °C(Predicted)
- Density
- 1.68 · 1.68±0.1 g/cm3(Predicted)
- pka
- -0.77 · -0.77±0.20(Predicted)
Chemistry & industry
Suppliers3 total
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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