1-(4-methoxyphenyl)-2-(1H-pyrazol-1-yl)propan-1-ol

• ChemBase ID: 270332
• Molecular Formular: C13H16N2O2
• Molecular Mass: 232.27834
• Monoisotopic Mass: 232.12117776
• SMILES: n1(C(C(c2ccc(cc2)OC)O)C)nccc1
• Canonical SMILES: COc1ccc(cc1)C(C(n1cccn1)C)O
• InChI: InChI=1S/C13H16N2O2/c1-10(15-9-3-8-14-15)13(16)11-4-6-12(17-2)7-5-11/h3-10,13,16H,1-2H3
• InChIKey: GDISAVSZXXPIDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-2-(1H-pyrazol-1-yl)propan-1-ol
• IUPAC Traditional name: 1-(4-methoxyphenyl)-2-(pyrazol-1-yl)propan-1-ol
• Synonyms: 1-(4-methoxyphenyl)-2-(1H-pyrazol-1-yl)propan-1-ol

Database IDs

• MDL Number: MFCD16236072
• PubChem SID: 164326242
• PubChem CID: 50989241

CALCULATED PROPERTIES

• Acid pKa: 13.750817
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7540278
• LogD (pH = 7.4): 1.7541461
• Log P: 1.7541478
• Molar Refractivity: 76.4185 cm^3
• Polarizability: 25.304546 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.372

Product Information

• Purity: 95%