{3-[4-(2-methylpropoxy)phenyl]-1-phenyl-1H-pyrazol-4-yl}methanol

• ChemBase ID: 238288
• Molecular Formular: C20H22N2O2
• Molecular Mass: 322.40088
• Monoisotopic Mass: 322.16812795
• SMILES: n1n(cc(c1c1ccc(OCC(C)C)cc1)CO)c1ccccc1
• Canonical SMILES: OCc1cn(nc1c1ccc(cc1)OCC(C)C)c1ccccc1
• InChI: InChI=1S/C20H22N2O2/c1-15(2)14-24-19-10-8-16(9-11-19)20-17(13-23)12-22(21-20)18-6-4-3-5-7-18/h3-12,15,23H,13-14H2,1-2H3
• InChIKey: KBUGMHOBUCBBIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[4-(2-methylpropoxy)phenyl]-1-phenyl-1H-pyrazol-4-yl}methanol
• IUPAC Traditional name: {3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl}methanol
• Synonyms: {3-[4-(2-methylpropoxy)phenyl]-1-phenyl-1H-pyrazol-4-yl}methanol

Database IDs

• MDL Number: MFCD02720235
• PubChem SID: 164294198
• PubChem CID: 752100

CALCULATED PROPERTIES

• Acid pKa: 14.872492
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.4113913
• LogD (pH = 7.4): 4.411422
• Log P: 4.4114223
• Molar Refractivity: 96.2072 cm^3
• Polarizability: 38.921623 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.387

Product Information

• Purity: 95%