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

• ChemBase ID: 76164
• Molecular Formular: C6H10N2O
• Molecular Mass: 126.1564
• Monoisotopic Mass: 126.07931295
• SMILES: n1c(ccn1C)C(C)O
• Canonical SMILES: Cn1ccc(n1)C(O)C
• InChI: InChI=1S/C6H10N2O/c1-5(9)6-3-4-8(2)7-6/h3-5,9H,1-2H3
• InChIKey: IYZHSRBTZXDIHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162104360
• PubChem CID: 14948638

CALCULATED PROPERTIES

• Acid pKa: 13.9632435
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.28396776
• LogD (pH = 7.4): 0.2839918
• Log P: 0.28399223
• Molar Refractivity: 45.749 cm^3
• Polarizability: 13.20517 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant