3-Ethyl-1,2-dioxo-5-phenyl-4H-1lambda~5~,2lambda~5~-pyrazol-4-one
Basic information
- CAS
16858-30-3- Standard SMILES
CCC1=[N+]([O-])[N+]([O-])=C(c2ccccc2)C1=O- InChIKey
IJDROOVJMGZTAK-UHFFFAOYSA-N- Molecular formula
- C11H10N2O3
- Average molar mass
- 218.21 g/mol
- Monoisotopic mass
- 218.06914219
Names & identifiers
- Preferred name
- 3-Ethyl-1,2-dioxo-5-phenyl-4H-1lambda~5~,2lambda~5~-pyrazol-4-one
- IUPAC
- 3-ethyl-1,2-dioxido-5-phenylpyrazole-1,2-diium-4-one
Names & synonyms
16858-30-3DTXSID003110273-Ethyl-1,2-dioxo-5-phenyl-4H-1lambda~5~,2lambda~5~-pyrazol-4-oneRefChem:279077DTXCID70262153NSC236244NSC-236244
Database identifiers
- CAS
16858-30-3- PubChem CID
- 314946
- DTXSID
DTXSID00311027- Nikkaji
- J1.032.867E
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 74.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 379
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Compound notes
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