Basic information
- CAS
439294-39-0- Standard SMILES
CCOC(=O)c1ccc(N2N=C(C(F)(F)F)C(=Cc3cc(Br)c(O)c(OC)c3)C2=O)cc1- InChIKey
RMFBHSJMKKLQMX-UHFFFAOYSA-N- Molecular formula
- C21H16BrF3N2O5
- Average molar mass
- 513.3 g/mol
Names & identifiers
- Preferred name
- Ethyl 4-[4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoate
- IUPAC
- ethyl 4-[4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoate
- English name
- ethyl 4-[4-(3-bromo-4-hydroxy-5-methoxybenzylidene)-5-oxo-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]benzoate
- Molecular formula
- C21H16BrF3N2O5
- Molecular weight
- 513.26
Names & synonyms
ChemDiv1_010360ethyl 4-[4-(3-bromo-4-hydroxy-5-methoxybenzylidene)-5-oxo-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]benzoate
Database identifiers
- CAS
439294-39-0
Properties
Computed structural properties
- XLogP
- 5
- Topological polar surface area
- 88.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 6
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 780
Physicochemical properties
- Boiling point
- 530.534 · 530.534±60.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.555 · 1.555±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 7.852 · 7.852±0.40(predicted)
Chemistry & industry
Suppliers1 total
SPECS[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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