2-(3-methyl-1H-pyrazol-1-yl)ethan-1-ol

• ChemBase ID: 143785
• Molecular Formular: C6H10N2O
• Molecular Mass: 126.1564
• Monoisotopic Mass: 126.07931295
• SMILES: Cc1ccn(n1)CCO
• Canonical SMILES: Cc1ccn(n1)CCO
• InChI: InChI=1S/C6H10N2O/c1-6-2-3-8(7-6)4-5-9/h2-3,9H,4-5H2,1H3
• InChIKey: OAFMLNIISNFEIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 35000-51-2
• MDL Number: MFCD00607975
• PubChem SID: 162238002
• PubChem CID: 19621865

CALCULATED PROPERTIES

• Acid pKa: 15.400846
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.15865862
• LogD (pH = 7.4): -0.15763898
• Log P: -0.15762597
• Molar Refractivity: 45.8452 cm^3
• Polarizability: 13.131775 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C6H10N2O

DETAILS

Sigma Aldrich - CBR00079

Other Notes
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