[3-(adamantan-1-yl)-1H-pyrazol-5-yl]methanol

• ChemBase ID: 248807
• Molecular Formular: C14H20N2O
• Molecular Mass: 232.3214
• Monoisotopic Mass: 232.15756327
• SMILES: C12(c3n[nH]c(c3)CO)CC3CC(C1)CC(C2)C3
• Canonical SMILES: OCc1[nH]nc(c1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C14H20N2O/c17-8-12-4-13(16-15-12)14-5-9-1-10(6-14)3-11(2-9)7-14/h4,9-11,17H,1-3,5-8H2,(H,15,16)
• InChIKey: PSBSTRRGNORRCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(adamantan-1-yl)-1H-pyrazol-5-yl]methanol
• IUPAC Traditional name: [5-(adamantan-1-yl)-2H-pyrazol-3-yl]methanol
• Synonyms: [3-(adamantan-1-yl)-1H-pyrazol-5-yl]methanol

Database IDs

• MDL Number: MFCD21567006
• PubChem SID: 164304717
• PubChem CID: 11806543

CALCULATED PROPERTIES

• Acid pKa: 13.952718
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.164154
• LogD (pH = 7.4): 2.164568
• Log P: 2.1645734
• Molar Refractivity: 66.7749 cm^3
• Polarizability: 25.739689 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 3.261

Product Information

• Purity: 95%