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

• ChemBase ID: 40864
• Molecular Formular: C7H12N2O2
• Molecular Mass: 156.18238
• Monoisotopic Mass: 156.08987763
• SMILES: c1(c(=O)n([nH]c1C)C)CCO
• Canonical SMILES: Cc1c(CCO)c(=O)n([nH]1)C
• InChI: InChI=1S/C7H12N2O2/c1-5-6(3-4-10)7(11)9(2)8-5/h8,10H,3-4H2,1-2H3
• InChIKey: KAIKGPHUWGZNMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-hydroxyethyl)-2,5-dimethyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC Traditional name: 4-(2-hydroxyethyl)-2,5-dimethyl-1H-pyrazol-3-one
• Synonyms: 2,3-Dihydro-2,5-dimethyl-4-(2-hydroxyethyl)-3-oxo-1H-pyrazole; 1,2-Dihydro-2,5-dimethyl-4-(2-hydroxyethyl)-3H-pyrazol-3-one; 4-(2-Hydroxyethyl)-2,5-dimethyl-1,2-dihydro-3H-pyrazol-3-one

Database IDs

• CAS Number: 258281-02-6
• MDL Number: MFCD03617955
• PubChem SID: 162045627
• PubChem CID: 1472913

CALCULATED PROPERTIES

• Acid pKa: 7.8078213
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9796454
• LogD (pH = 7.4): -1.1109581
• Log P: -0.97764015
• Molar Refractivity: 53.2442 cm^3
• Polarizability: 15.659141 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 81 °C; 78-81°C

Safety Information

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

Product Information

• Purity: > 95%; >95%