3-(1H-pyrazol-1-yl)butan-1-ol

• ChemBase ID: 33372
• Molecular Formular: C7H12N2O
• Molecular Mass: 140.18298
• Monoisotopic Mass: 140.09496301
• SMILES: n1(nccc1)C(CCO)C
• Canonical SMILES: OCCC(n1cccn1)C
• InChI: InChI=1S/C7H12N2O/c1-7(3-6-10)9-5-2-4-8-9/h2,4-5,7,10H,3,6H2,1H3
• InChIKey: ZTISHUJSCJXXRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-pyrazol-1-yl)butan-1-ol
• IUPAC Traditional name: 3-(pyrazol-1-yl)butan-1-ol
• Synonyms: 3-(1H-pyrazol-1-yl)-1-butanol; 3-(1H-Pyrazol-1-yl)butan-1-ol

Database IDs

• CAS Number: 1007517-63-6
• MDL Number: MFCD08701090
• PubChem SID: 160996679
• PubChem CID: 23006117

CALCULATED PROPERTIES

• Acid pKa: 15.911345
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.18741134
• LogD (pH = 7.4): 0.18753701
• Log P: 0.18753862
• Molar Refractivity: 50.5379 cm^3
• Polarizability: 15.045249 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false