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

• ChemBase ID: 123257
• Molecular Formular: C6H10N2O2
• Molecular Mass: 142.1558
• Monoisotopic Mass: 142.07422757
• SMILES: N1=C(C(C(=O)N1)CCO)C
• Canonical SMILES: OCCC1C(=NNC1=O)C
• InChI: InChI=1S/C6H10N2O2/c1-4-5(2-3-9)6(10)8-7-4/h5,9H,2-3H2,1H3,(H,8,10)
• InChIKey: GCKLKGJKIRVDQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162217610
• PubChem CID: 246988

CALCULATED PROPERTIES

• Acid pKa: 11.667623
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.80409485
• LogD (pH = 7.4): -0.80407935
• Log P: -0.80405754
• Molar Refractivity: 35.9224 cm^3
• Polarizability: 13.676547 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true