3,5,5-Trimethyl-1-oxo-4,5-dihydro-3H-1lambda~5~-pyrazol-3-yl benzoate

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Basic information

CAS: 65441-83-0
Standard SMILES: CC1(OC(=O)c2ccccc2)CC(C)(C)[N+]([O-])=N1
InChIKey: UUWGGTKQWYTOGN-UHFFFAOYSA-N
Molecular formula: C13H16N2O3
Average molar mass: 248.28 g/mol
Monoisotopic mass: 248.11609238

Names & identifiers

Preferred name: 3,5,5-Trimethyl-1-oxo-4,5-dihydro-3H-1lambda~5~-pyrazol-3-yl benzoate
IUPAC: (3,5,5-trimethyl-1-oxido-4H-pyrazol-1-ium-3-yl) benzoate
English name: (3,5,5-trimethyl-1-oxido-4H-pyrazol-3-yl) benzoate
Molecular formula: C13H16N2O3
Molecular weight: 248.28

Names & synonyms

65441-83-0NSC243006DTXSID003114063,5,5-Trimethyl-1-oxo-4,5-dihydro-3H-1lambda~5~-pyrazol-3-yl benzoateNSC-243006(3,5,5-trimethyl-1-oxido-4H-pyrazol-3-yl) benzoate3H-Pyrazol-3-ol, 4,5-dihydro-3,5,5-trimethyl-, 3-benzoate, 1-oxide

Database identifiers

CAS: 65441-83-0
PubChem CID: 315940
DTXSID: DTXSID00311406

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 67.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 18
Formal charge: 0
Complexity: 372

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Compound notes

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