ethyl 1-(2-methyl-3-nitrophenyl)-4-oxo-4,5-dihydro-1H-pyrazole-3-carboxylate
Basic information
- CAS
892153-32-1- Standard SMILES
CCOC(=O)C1=NN(c2cccc([N+](=O)[O-])c2C)CC1=O- InChIKey
HJTIHHPBBIOTMR-UHFFFAOYSA-N- Molecular formula
- C13H13N3O5
- Average molar mass
- 291.26 g/mol
- Monoisotopic mass
- 291.08552052
Names & identifiers
- Preferred name
- ethyl 1-(2-methyl-3-nitrophenyl)-4-oxo-4,5-dihydro-1H-pyrazole-3-carboxylate
- IUPAC
- ethyl 2-(2-methyl-3-nitrophenyl)-4-oxo-3H-pyrazole-5-carboxylate
- English name
- Ethyl 1-(2-methyl-3-nitrophenyl)-4-oxo-4,5-dihydro-1H-pyrazole-3-carboxylate
- Molecular formula
- C13H13N3O5
- Molecular weight
- 291.26
Names & synonyms
AKOS024406447ethyl 1-(2-methyl-3-nitrophenyl)-4-oxo-4,5-dihydro-1H-pyrazole-3-carboxylate1H-Pyrazole-3-carboxylic acid, 4,5-dihydro-1-(2-methyl-3-nitrophenyl)-4-oxo-, ethyl ester
Database identifiers
- CAS
892153-32-1- PubChem CID
- 4536052
- EC Number
- 123-756-4
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 105 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 4
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 485
Physicochemical properties
- Boiling point
- 419.528 · 419.528±55.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.42 · 1.420±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- -5.512 · -5.512±0.20(predicted)
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Compound notes
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