ethyl 1-(4-fluoro-2-nitrophenyl)-4-oxo-4,5-dihydro-1H-pyrazole-3-carboxylate
Basic information
- CAS
892153-00-3- Standard SMILES
CCOC(=O)C1=NN(c2ccc(F)cc2[N+](=O)[O-])CC1=O- InChIKey
PCTJFPIBQJEUQB-UHFFFAOYSA-N- Molecular formula
- C12H10FN3O5
- Average molar mass
- 295.22 g/mol
- Monoisotopic mass
- 295.06044859
Names & identifiers
- Preferred name
- ethyl 1-(4-fluoro-2-nitrophenyl)-4-oxo-4,5-dihydro-1H-pyrazole-3-carboxylate
- IUPAC
- ethyl 2-(4-fluoro-2-nitrophenyl)-4-oxo-3H-pyrazole-5-carboxylate
- English name
- Ethyl 1-(4-fluoro-2-nitrophenyl)-4-oxo-4,5-dihydro-1H-pyrazole-3-carboxylate
- Molecular formula
- C12H10FN3O5
- Molecular weight
- 295.22
Names & synonyms
AKOS024406439ethyl 1-(4-fluoro-2-nitrophenyl)-4-oxo-4,5-dihydro-1H-pyrazole-3-carboxylate1H-Pyrazole-3-carboxylic acid, 1-(4-fluoro-2-nitrophenyl)-4,5-dihydro-4-oxo-, ethyl ester
Database identifiers
- CAS
892153-00-3- PubChem CID
- 4179743
- EC Number
- 123-755-9
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 105 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 4
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 490
Physicochemical properties
- Boiling point
- 423.483 · 423.483±55.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.531 · 1.531±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- -5.703 · -5.703±0.20(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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