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

• ChemBase ID: 308157
• Molecular Formular: C7H12N2O
• Molecular Mass: 140.18298
• Monoisotopic Mass: 140.09496301
• SMILES: n1(nccc1)C(CO)(C)C
• Canonical SMILES: OCC(n1cccn1)(C)C
• InChI: InChI=1S/C7H12N2O/c1-7(2,6-10)9-5-3-4-8-9/h3-5,10H,6H2,1-2H3
• InChIKey: WDZAGJXERQJBAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1177358-72-3
• MDL Number: MFCD11505285

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.40804178
• LogD (pH = 7.4): 0.4081541
• Log P: 0.40815556
• Molar Refractivity: 50.3107 cm^3
• Polarizability: 15.044992 Å^3
• Polar Surface Area: 38.05 Å^2