4-(2-hydroxyethyl)-5-methyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase ID: 40865
• Molecular Formular: C6H10N2O2
• Molecular Mass: 142.1558
• Monoisotopic Mass: 142.07422757
• SMILES: c1(c(=O)[nH][nH]c1C)CCO
• Canonical SMILES: OCCc1c(C)[nH][nH]c1=O
• InChI: InChI=1S/C6H10N2O2/c1-4-5(2-3-9)6(10)8-7-4/h9H,2-3H2,1H3,(H2,7,8,10)
• InChIKey: DJBJHPDVWKRAJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-hydroxyethyl)-5-methyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC Traditional name: 4-(2-hydroxyethyl)-5-methyl-1,2-dihydropyrazol-3-one
• Synonyms: 4-(2-Hydroxyethyl)-5-methyl-1,2-dihydro-3H-pyrazol-3-one

Database IDs

• CAS Number: 65287-96-9
• MDL Number: MFCD03617956
• PubChem SID: 162045628
• PubChem CID: 2763688

CALCULATED PROPERTIES

• Acid pKa: 7.995047
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.2026204
• LogD (pH = 7.4): -1.2931052
• Log P: -1.2013162
• Molar Refractivity: 48.3475 cm^3
• Polarizability: 13.833102 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 188 °C; 185-188°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%