Basic information
- CAS
355000-52-1- Standard SMILES
CCOc1cc(C=C2C(=O)N(c3cccc(C(=O)O)c3)N=C2C)c(Br)cc1OC(C)=O- InChIKey
LCXSAUZMGPMJMK-UHFFFAOYSA-N- Molecular formula
- C22H19BrN2O6
- Average molar mass
- 487.3 g/mol
- Monoisotopic mass
- 486.04265
Names & identifiers
- Preferred name
- 3-[4-[(4-Acetyloxy-2-bromo-5-ethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
- IUPAC
- 3-[4-[(4-acetyloxy-2-bromo-5-ethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
- English name
- 3-{4-[4-(acetyloxy)-2-bromo-5-ethoxybenzylidene]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl}benzoic acid
- Molecular formula
- C22H19BrN2O6
- Molecular weight
- 487.3
Names & synonyms
3-(4-{[4-(acetyloxy)-2-bromo-5-ethoxyphenyl]methylidene}-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzoic acid3-{4-[4-(acetyloxy)-2-bromo-5-ethoxybenzylidene]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl}benzoic acid
Database identifiers
- CAS
355000-52-1- PubChem CID
- 1010425
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 106 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 7
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 782
Physicochemical properties
- Boiling point
- 626.095 · 626.095±65.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.483 · 1.483±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 4.008 · 4.008±0.10(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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