2-(1-methyl-1H-pyrazol-4-yl)ethan-1-ol

• ChemBase ID: 59308
• Molecular Formular: C6H10N2O
• Molecular Mass: 126.1564
• Monoisotopic Mass: 126.07931295
• SMILES: n1(cc(cn1)CCO)C
• Canonical SMILES: OCCc1cnn(c1)C
• InChI: InChI=1S/C6H10N2O/c1-8-5-6(2-3-9)4-7-8/h4-5,9H,2-3H2,1H3
• InChIKey: ZQEOCSYOGWFPTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methyl-1H-pyrazol-4-yl)ethan-1-ol
• IUPAC Traditional name: 2-(1-methylpyrazol-4-yl)ethanol
• Synonyms: 2-(1-Methyl-1H-pyrazol-4-yl)ethanol; 2-(1-methyl-1H-pyrazol-4-yl)ethan-1-ol

Database IDs

• CAS Number: 176661-75-9
• MDL Number: MFCD09864193
• PubChem SID: 162064071
• PubChem CID: 17028076

CALCULATED PROPERTIES

• Acid pKa: 15.742608
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.07769853
• LogD (pH = 7.4): -0.07758415
• Log P: -0.07758269
• Molar Refractivity: 46.5323 cm^3
• Polarizability: 13.132892 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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%