4-(1H-pyrazol-1-yl)butan-2-ol

• ChemBase ID: 247622
• Molecular Formular: C7H12N2O
• Molecular Mass: 140.18298
• Monoisotopic Mass: 140.09496301
• SMILES: n1(nccc1)CCC(O)C
• Canonical SMILES: CC(CCn1cccn1)O
• InChI: InChI=1S/C7H12N2O/c1-7(10)3-6-9-5-2-4-8-9/h2,4-5,7,10H,3,6H2,1H3
• InChIKey: JKIATZCBNIISLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-pyrazol-1-yl)butan-2-ol
• IUPAC Traditional name: 4-(pyrazol-1-yl)butan-2-ol
• Synonyms: 4-(1H-pyrazol-1-yl)butan-2-ol

Database IDs

• MDL Number: MFCD16101821
• PubChem SID: 164303532
• PubChem CID: 61766078

CALCULATED PROPERTIES

• Acid pKa: 15.609687
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.18740265
• LogD (pH = 7.4): 0.18753691
• Log P: 0.18753862
• Molar Refractivity: 50.5379 cm^3
• Polarizability: 15.045404 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.137

Product Information

• Purity: 95%