[1-benzyl-3-(3-methoxyphenyl)-1H-pyrazol-4-yl]methanol

• ChemBase ID: 245190
• Molecular Formular: C18H18N2O2
• Molecular Mass: 294.34772
• Monoisotopic Mass: 294.13682783
• SMILES: c1(c(nn(c1)Cc1ccccc1)c1cc(OC)ccc1)CO
• Canonical SMILES: OCc1cn(nc1c1cccc(c1)OC)Cc1ccccc1
• InChI: InChI=1S/C18H18N2O2/c1-22-17-9-5-8-15(10-17)18-16(13-21)12-20(19-18)11-14-6-3-2-4-7-14/h2-10,12,21H,11,13H2,1H3
• InChIKey: DRORXPKWRSRKQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-benzyl-3-(3-methoxyphenyl)-1H-pyrazol-4-yl]methanol
• IUPAC Traditional name: [1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]methanol
• Synonyms: [1-benzyl-3-(3-methoxyphenyl)-1H-pyrazol-4-yl]methanol

Database IDs

• MDL Number: MFCD06385606
• PubChem SID: 164301100
• PubChem CID: 2496576

CALCULATED PROPERTIES

• Acid pKa: 14.901674
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2335813
• LogD (pH = 7.4): 3.233633
• Log P: 3.2336338
• Molar Refractivity: 97.6173 cm^3
• Polarizability: 34.445217 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.774

Product Information

• Purity: 95%