ethyl 1-(4-nitrophenyl)-4-oxo-4,5-dihydro-1H-pyrazole-3-carboxylate
Basic information
- CAS
892153-16-1- Standard SMILES
CCOC(=O)C1=NN(c2ccc([N+](=O)[O-])cc2)CC1=O- InChIKey
XJRIPOSNFNKUIP-UHFFFAOYSA-N- Molecular formula
- C12H11N3O5
- Average molar mass
- 277.23 g/mol
- Monoisotopic mass
- 277.06987046
Names & identifiers
- Preferred name
- ethyl 1-(4-nitrophenyl)-4-oxo-4,5-dihydro-1H-pyrazole-3-carboxylate
- IUPAC
- ethyl 2-(4-nitrophenyl)-4-oxo-3H-pyrazole-5-carboxylate
- English name
- Ethyl 1-(4-nitrophenyl)-4-oxo-4,5-dihydro-1H-pyrazole-3-carboxylate
- Molecular formula
- C12H11N3O5
- Molecular weight
- 277.23
Names & synonyms
ethyl 1-(4-nitrophenyl)-4-oxo-4,5-dihydro-1H-pyrazole-3-carboxylate1H-Pyrazole-3-carboxylic acid, 4,5-dihydro-1-(4-nitrophenyl)-4-oxo-, ethyl ester
Database identifiers
- CAS
892153-16-1- PubChem CID
- 4657402
- EC Number
- 123-772-1
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 105 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 4
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 448
Physicochemical properties
- Boiling point
- 433.414 · 433.414±47.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.46 · 1.460±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- -5.8 · -5.800±0.20(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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