Basic information
- CAS
40570-67-0- Standard SMILES
CC(=O)c1c(C)n(C)n(-c2ccccc2)c1=O- InChIKey
PLESVVIVRNVEQP-UHFFFAOYSA-N- Molecular formula
- C13H14N2O2
- Average molar mass
- 230.26 g/mol
- Monoisotopic mass
- 230.10552769
Names & identifiers
- Preferred name
- 4-acetyl-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
- IUPAC
- 4-acetyl-1,5-dimethyl-2-phenylpyrazol-3-one
- English name
- 4-Acetylantipyrine
- Molecular formula
- C13H14N2O2
- Molecular weight
- 230.26
Names & synonyms
40570-67-04-Acetylantipyrine4-acetyl-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one4-Acetyl-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one4-acetyl-1,2-dihydro-1,5-dimethyl-2-phenyl-3H-pyrazol-3-one4-acetyl-1,5-dimethyl-2-phenylpyrazol-3-oneSCHEMBL2109064DTXSID90355697AA-516/250122583H-Pyrazol-3-one, 4-acetyl-1,2-dihydro-1,5-dimethyl-2-phenyl-
Database identifiers
- CAS
40570-67-0- PubChem CID
- 816724
- DTXSID
DTXSID90355697- Nikkaji
- J1.078.499I
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 40.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 381
Physicochemical properties
- Melting point
- 156 · 156-158 °C
- Boiling point
- 356.6 · 356.6±52.0 °C(Predicted)
- Density
- 1.199 · 1.199±0.06 g/cm3(Predicted)
- pka
- -1.52 · -1.52±0.60(Predicted)
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers2 total
SPECS[email protected]
Service Chemical Inc.[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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