trimethyl-1H-pyrazol-4-ol

• ChemBase ID: 279011
• Molecular Formular: C6H10N2O
• Molecular Mass: 126.1564
• Monoisotopic Mass: 126.07931295
• SMILES: n1n(c(c(c1C)O)C)C
• Canonical SMILES: Cc1nn(c(c1O)C)C
• InChI: InChI=1S/C6H10N2O/c1-4-6(9)5(2)8(3)7-4/h9H,1-3H3
• InChIKey: HAJMFBQNIMHGFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trimethyl-1H-pyrazol-4-ol
• IUPAC Traditional name: trimethylpyrazol-4-ol
• Synonyms: 1,3,5-trimethyl-1H-pyrazol-4-ol

Database IDs

• MDL Number: MFCD20441530
• PubChem SID: 164334921
• PubChem CID: 12498505

CALCULATED PROPERTIES

• Acid pKa: 8.093557
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.42631498
• LogD (pH = 7.4): 0.3503247
• Log P: 0.42847204
• Molar Refractivity: 46.6835 cm^3
• Polarizability: 13.042701 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186 - 188°C
• Hydrophobicity(logP): 0.497

Product Information

• Purity: 95%