4-methyl-4,5-dihydro-1H-pyrazol-5-one

• ChemBase ID: 147736
• Molecular Formular: C4H6N2O
• Molecular Mass: 98.10324
• Monoisotopic Mass: 98.04801282
• SMILES: CC1C=NNC1=O
• Canonical SMILES: CC1C=NNC1=O
• InChI: InChI=1S/C4H6N2O/c1-3-2-5-6-4(3)7/h2-3H,1H3,(H,6,7)
• InChIKey: GWYFIIHULJCWMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-4,5-dihydro-1H-pyrazol-5-one
• IUPAC Traditional name: 4-methyl-2,4-dihydropyrazol-3-one
• Synonyms: 4-Methyl-2-pyrazolin-5-one; 4-甲基-2-吡唑啉-5-酮

Database IDs

• CAS Number: 13315-23-6
• EC Number: 236-346-6
• MDL Number: MFCD00003093
• PubChem SID: 162241920; 24849794
• PubChem CID: 98935

CALCULATED PROPERTIES

• Acid pKa: 11.813931
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.30028716
• LogD (pH = 7.4): -0.30020553
• Log P: -0.30018938
• Molar Refractivity: 24.9162 cm^3
• Polarizability: 9.351745 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230-232 °C (dec.)(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C4H6N2O

DETAILS

Sigma Aldrich - 159115

Packaging
5 g in glass bottle