2-methyl-3-(1H-pyrazol-1-yl)propan-1-ol

• ChemBase ID: 33389
• Molecular Formular: C7H12N2O
• Molecular Mass: 140.18298
• Monoisotopic Mass: 140.09496301
• SMILES: n1(nccc1)CC(CO)C
• Canonical SMILES: OCC(Cn1cccn1)C
• InChI: InChI=1S/C7H12N2O/c1-7(6-10)5-9-4-2-3-8-9/h2-4,7,10H,5-6H2,1H3
• InChIKey: PLQVWJZAPCULQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-(1H-pyrazol-1-yl)propan-1-ol
• IUPAC Traditional name: 2-methyl-3-(pyrazol-1-yl)propan-1-ol
• Synonyms: 2-Methyl-3-(1H-pyrazol-1-yl)propan-1-ol

Database IDs

• CAS Number: 1007517-75-0
• MDL Number: MFCD08059960
• PubChem SID: 160996696
• PubChem CID: 23006123

CALCULATED PROPERTIES

• Acid pKa: 15.427409
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.2501519
• LogD (pH = 7.4): 0.25028545
• Log P: 0.25028715
• Molar Refractivity: 50.5355 cm^3
• Polarizability: 15.045392 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