[1-methyl-5-(4-methylphenoxy)-3-phenyl-1H-pyrazol-4-yl]methanol

• ChemBase ID: 41036
• Molecular Formular: C18H18N2O2
• Molecular Mass: 294.34772
• Monoisotopic Mass: 294.13682783
• SMILES: c1(c(c(nn1C)c1ccccc1)CO)Oc1ccc(cc1)C
• Canonical SMILES: OCc1c(Oc2ccc(cc2)C)n(nc1c1ccccc1)C
• InChI: InChI=1S/C18H18N2O2/c1-13-8-10-15(11-9-13)22-18-16(12-21)17(19-20(18)2)14-6-4-3-5-7-14/h3-11,21H,12H2,1-2H3
• InChIKey: TWPSAPBHHKSMAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-methyl-5-(4-methylphenoxy)-3-phenyl-1H-pyrazol-4-yl]methanol
• IUPAC Traditional name: [1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methanol
• Synonyms: [1-Methyl-5-(4-methylphenoxy)-3-phenyl-1H-pyrazol-4-yl]methanol

Database IDs

• MDL Number: MFCD00244906
• PubChem SID: 162045799
• PubChem CID: 2763767

CALCULATED PROPERTIES

• Acid pKa: 14.567948
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7697737
• LogD (pH = 7.4): 3.7698307
• Log P: 3.7698314
• Molar Refractivity: 97.0768 cm^3
• Polarizability: 34.428154 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152 °C; 150-152°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%