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

• ChemBase ID: 274939
• Molecular Formular: C6H10N2O
• Molecular Mass: 126.1564
• Monoisotopic Mass: 126.07931295
• SMILES: c1(cn(nc1)C)[C@@H](O)C
• Canonical SMILES: Cn1ncc(c1)[C@@H](O)C
• InChI: InChI=1S/C6H10N2O/c1-5(9)6-3-7-8(2)4-6/h3-5,9H,1-2H3/t5-/m0/s1
• InChIKey: NNJMHJRBXQSTCT-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18339622
• PubChem SID: 164330849
• PubChem CID: 33821156

CALCULATED PROPERTIES

• Acid pKa: 14.468938
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.05026815
• LogD (pH = 7.4): 0.0503303
• Log P: 0.05033113
• Molar Refractivity: 46.1961 cm^3
• Polarizability: 13.203945 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.472

Product Information

• Purity: 95%