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

• ChemBase ID: 242868
• Molecular Formular: C5H8N2O
• Molecular Mass: 112.12982
• Monoisotopic Mass: 112.06366289
• SMILES: c1(c(=O)[nH][nH]c1C)C
• Canonical SMILES: Cc1[nH][nH]c(=O)c1C
• InChI: InChI=1S/C5H8N2O/c1-3-4(2)6-7-5(3)8/h1-2H3,(H2,6,7,8)
• InChIKey: CMTNHTJUNZPFMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dimethyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC Traditional name: 4,5-dimethyl-1,2-dihydropyrazol-3-one
• Synonyms: 4,5-dimethyl-2,3-dihydro-1H-pyrazol-3-one

Database IDs

• MDL Number: MFCD00172467
• PubChem SID: 164298778
• PubChem CID: 3364477

CALCULATED PROPERTIES

• Acid pKa: 8.058474
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.21033342
• LogD (pH = 7.4): -0.2897547
• Log P: -0.20920627
• Molar Refractivity: 41.8178 cm^3
• Polarizability: 11.336106 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.423

Product Information

• Purity: 95%