3-benzyl-4-chloro-4-phenyl-1H-pyrazol-5-one
Basic information
- CAS
13051-04-2- Standard SMILES
O=C1NN=C(Cc2ccccc2)C1(Cl)c1ccccc1- InChIKey
DUPSXUVUVFASTA-UHFFFAOYSA-N- Molecular formula
- C16H13ClN2O
- Average molar mass
- 284.74 g/mol
- Monoisotopic mass
- 284.0716407
Names & identifiers
- Preferred name
- 3-benzyl-4-chloro-4-phenyl-1H-pyrazol-5-one
- IUPAC
- 3-benzyl-4-chloro-4-phenyl-1H-pyrazol-5-one
Names & synonyms
13051-04-2NSC 1099073-benzyl-4-chloro-4-phenyl-1H-pyrazol-5-oneNSC1099075-benzyl-4-chloro-4-phenyl-2,4-dihydro-3h-pyrazol-3-oneDTXSID102965583H-Pyrazol-3-one,4-chloro-2,4-dihydro-4-phenyl-5-(phenylmethyl)-NSC-109907DS-004866
Database identifiers
- CAS
13051-04-2- PubChem CID
- 269252
- DTXSID
DTXSID10296558
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 41.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 397
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Compound notes
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