2-(1H-pyrazol-1-yl)propan-1-ol

• ChemBase ID: 33367
• Molecular Formular: C6H10N2O
• Molecular Mass: 126.1564
• Monoisotopic Mass: 126.07931295
• SMILES: n1(nccc1)C(CO)C
• Canonical SMILES: OCC(n1cccn1)C
• InChI: InChI=1S/C6H10N2O/c1-6(5-9)8-4-2-3-7-8/h2-4,6,9H,5H2,1H3
• InChIKey: CMPLWMNHSXWAPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-pyrazol-1-yl)propan-1-ol
• IUPAC Traditional name: 2-(pyrazol-1-yl)propan-1-ol
• Synonyms: 2-(1H-pyrazol-1-yl)-1-propanol; 2-(1H-Pyrazol-1-yl)propan-1-ol

Database IDs

• CAS Number: 191725-73-2
• MDL Number: MFCD09864511
• PubChem SID: 160996674
• PubChem CID: 21835219

CALCULATED PROPERTIES

• Acid pKa: 14.949151
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.12745734
• LogD (pH = 7.4): 0.12757735
• Log P: 0.12757888
• Molar Refractivity: 45.6725 cm^3
• Polarizability: 13.209418 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