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

• ChemBase ID: 31627
• Molecular Formular: C6H10N2O
• Molecular Mass: 126.1564
• Monoisotopic Mass: 126.07931295
• SMILES: n1(nccc1C)CCO
• Canonical SMILES: OCCn1nccc1C
• InChI: InChI=1S/C6H10N2O/c1-6-2-3-7-8(6)4-5-9/h2-3,9H,4-5H2,1H3
• InChIKey: VSBZIHLXVFHREW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06804914
• PubChem SID: 160994934
• PubChem CID: 12360320

CALCULATED PROPERTIES

• Acid pKa: 15.397847
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.0898056
• LogD (pH = 7.4): -0.08943949
• Log P: -0.08943482
• Molar Refractivity: 46.4034 cm^3
• Polarizability: 13.133063 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false