2-(1-methyl-1H-pyrazol-5-yl)ethan-1-ol

• ChemBase ID: 237573
• Molecular Formular: C6H10N2O
• Molecular Mass: 126.1564
• Monoisotopic Mass: 126.07931295
• SMILES: n1(nccc1CCO)C
• Canonical SMILES: Cn1nccc1CCO
• InChI: InChI=1S/C6H10N2O/c1-8-6(3-5-9)2-4-7-8/h2,4,9H,3,5H2,1H3
• InChIKey: JOVMMHAXQLTITC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methyl-1H-pyrazol-5-yl)ethan-1-ol
• IUPAC Traditional name: 2-(2-methylpyrazol-3-yl)ethanol
• Synonyms: 2-(1-methyl-1H-pyrazol-5-yl)ethan-1-ol

Database IDs

• MDL Number: MFCD05864487
• PubChem SID: 164293483
• PubChem CID: 21832419

CALCULATED PROPERTIES

• Acid pKa: 15.86184
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.38655135
• LogD (pH = 7.4): -0.3862864
• Log P: -0.38628304
• Molar Refractivity: 46.5202 cm^3
• Polarizability: 13.131968 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.782

Product Information

• Purity: 95%