4-hydroxy-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase ID: 104850
• Molecular Formular: C11H12N2O2
• Molecular Mass: 204.22518
• Monoisotopic Mass: 204.08987763
• SMILES: Cn1n(c2ccccc2)c(=O)c(O)c1C
• Canonical SMILES: Oc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C11H12N2O2/c1-8-10(14)11(15)13(12(8)2)9-6-4-3-5-7-9/h3-7,14H,1-2H3
• InChIKey: SKVPTPMWXJSBTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC Traditional name: 4-hydroxy-1,5-dimethyl-2-phenylpyrazol-3-one
• Synonyms: NSC 174055; 4-Hydroxy-2,3-dimethyl-1-phenyl-3-pyrazolin-5-one; 4-Hydroxyantipyrine; 4-HYDROXYANTIPYRINE; 4-羟基-2,3-二甲基-1-苯基-3-吡唑啉-5-酮; 4-羟基安替比林

Database IDs

• CAS Number: 1672-63-5
• MDL Number: MFCD00003143
• PubChem SID: 24846917; 162091792
• PubChem CID: 98889

CALCULATED PROPERTIES

• Acid pKa: 7.3538966
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.96610475
• LogD (pH = 7.4): 0.6475901
• Log P: 0.9721475
• Molar Refractivity: 58.3842 cm^3
• Polarizability: 21.518728 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184-186 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C11H12N2O2

DETAILS

MP Biomedicals - 02157413

Oxidative metabolite of antipyrine.
Characterized and detected by HPLC.^1,2

Sigma Aldrich - 109428

Packaging
5 g in glass bottle

REFERENCES

• DeVries, J.X., et al., J. Chromatogr., 309: 219, (1984).
• Teunissen, M.W.E., ibid., 278: 367, (1983).