4-(3,5-dimethyl-1H-pyrazol-1-yl)butan-1-ol

• ChemBase ID: 19339
• Molecular Formular: C9H16N2O
• Molecular Mass: 168.23614
• Monoisotopic Mass: 168.12626314
• SMILES: n1n(c(cc1C)C)CCCCO
• Canonical SMILES: Cc1cc(nn1CCCCO)C
• InChI: InChI=1S/C9H16N2O/c1-8-7-9(2)11(10-8)5-3-4-6-12/h7,12H,3-6H2,1-2H3
• InChIKey: USCKYVAKIXSPKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,5-dimethyl-1H-pyrazol-1-yl)butan-1-ol
• IUPAC Traditional name: 4-(3,5-dimethylpyrazol-1-yl)butan-1-ol
• Synonyms: 4-(3,5-Dimethyl-pyrazol-1-yl)-butan-1-ol

Database IDs

• MDL Number: MFCD08687685
• PubChem SID: 160982646
• PubChem CID: 18524019

CALCULATED PROPERTIES

• Acid pKa: 15.971939
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.61619544
• LogD (pH = 7.4): 0.61921906
• Log P: 0.61925775
• Molar Refractivity: 60.5049 cm^3
• Polarizability: 18.564945 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false