4-(2-hydroxyethyl)-3-methyl-1H-pyrazol-5-ol

• ChemBase ID: 273024
• Molecular Formular: C6H10N2O2
• Molecular Mass: 142.1558
• Monoisotopic Mass: 142.07422757
• SMILES: c1(c([nH]nc1C)O)CCO
• Canonical SMILES: OCCc1c(O)[nH]nc1C
• 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)-3-methyl-1H-pyrazol-5-ol
• IUPAC Traditional name: 4-(2-hydroxyethyl)-5-methyl-2H-pyrazol-3-ol
• Synonyms: 4-(2-hydroxyethyl)-3-methyl-1H-pyrazol-5-ol

Database IDs

• MDL Number: MFCD03617956
• PubChem SID: 164328934
• PubChem CID: 2763688

CALCULATED PROPERTIES

• Acid pKa: 5.8558407
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.44027808
• LogD (pH = 7.4): -1.6095777
• Log P: -0.2841629
• Molar Refractivity: 37.142 cm^3
• Polarizability: 13.78721 Å^3
• Polar Surface Area: 69.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 185°C
• Hydrophobicity(logP): -0.885

Product Information

• Purity: 95%