Basic information
- CAS
87100-61-6- Standard SMILES
CC(=O)CC(=O)c1c(C)[nH]n(-c2ccccc2)c1=O- InChIKey
WNGRXUQETAVNOC-UHFFFAOYSA-N- Molecular formula
- C14H14N2O3
- Average molar mass
- 258.27 g/mol
- Monoisotopic mass
- 258.10044231
Names & identifiers
- Preferred name
- 1-(5-Methyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)butane-1,3-dione
- IUPAC
- 1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)butane-1,3-dione
- English name
- 1-(5-Hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)butane-1,3-dione
- Molecular formula
- C14H14N2O3
- Molecular weight
- 258.27256
Names & synonyms
87100-61-6DTXSID203459651-(5-Methyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)butane-1,3-dioneRefChem:225814DTXCID402970381-(5-HYDROXY-3-METHYL-1-PHENYL-1H-PYRAZOL-4-YL)BUTANE-1,3-DIONEMaybridge1_003136SCHEMBL11395753HMS550G12BJYCSAJMDYEUTR-UHFFFAOYSA-N1-(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)butane-1,3-dioneAKOS024385202
Show more names
ST510358051-Phenyl-4-acetoacetyl-3-methylpyrazol-5-ol1-Phenyl-3-methyl-4-(3-oxobutanoyl)-5-hydroxy-pyrazole1-(5-hydroxy-3-methyl-1-phenyl-1h-pyrazol-4-yl) butane-1,3-dione1-(5-Hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)-1,3-butanedione #
Database identifiers
- CAS
87100-61-6- PubChem CID
- 608348
- DTXSID
DTXSID20345965- Nikkaji
- J615.277E
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 66.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 448
Chemistry & industry
Suppliers2 total
Ryan Scientific, Inc.[email protected]
MOLEKULA[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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