(4s)-4-Benzoyl-5-methyl-2-phenyl-2,4-dihydro-3h-pyrazol-3-one
Basic information
- CAS
46413-67-6- Standard SMILES
CC1=NN(c2ccccc2)C(=O)[C@@H]1C(=O)c1ccccc1- InChIKey
JDOLPAMOKSAEMD-HNNXBMFYSA-N- Molecular formula
- C17H14N2O2
- Average molar mass
- 278.3 g/mol
- Monoisotopic mass
- 278.10552769
Names & identifiers
- Preferred name
- (4s)-4-Benzoyl-5-methyl-2-phenyl-2,4-dihydro-3h-pyrazol-3-one
- IUPAC
- (4S)-4-benzoyl-5-methyl-2-phenyl-4H-pyrazol-3-one
- English name
- 5-(4-Methylphenyl)-1H-pyrazole-3-carboxylic acid
- Molecular formula
- C11H10N2O2
- Molecular weight
- 202.21
Names & synonyms
(4s)-4-benzoyl-5-methyl-2-phenyl-2,4-dihydro-3h-pyrazol-3-oneDTXSID10963571OTAVA-BB 1055075IFLAB-BB F2169-08865-P-TOLYL-1H-PYRAZOLE-3-CARBOXYLIC ACID5-(4-Methylphenyl)pyrazole-3-carboxylic Acid5-(4-Methylphenyl)-1H-pyrazole-3-carboxylic acid1H-Pyrazole-3-carboxylic acid, 5-(4-methylphenyl)-5-(4-methylphenyl)-1H-pyrazole-3-carboxylic acid(SALTDATA: FREE)
Database identifiers
- CAS
46413-67-6- PubChem CID
- 719403
- DTXSID
DTXSID10963571
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 49.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 446
Physicochemical properties
- Melting point
- 246 · 246-248 °C
- Boiling point
- 489.6 · 489.6±33.0 °C(Predicted)
- Density
- 1.304 · 1.304±0.06 g/cm3(Predicted)
- storage temp.
- Store at room temperature
- pka
- 3.92 · 3.92±0.10(Predicted)
- Appearance
- White to off-white Solid
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319
- Precautionary statements
- 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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