3-methyl-1-(4-methylphenyl)-1H-pyrazol-5-ol

• ChemBase ID: 91950
• Molecular Formular: C11H12N2O
• Molecular Mass: 188.22578
• Monoisotopic Mass: 188.09496301
• SMILES: n1c(cc(n1c1ccc(cc1)C)O)C
• Canonical SMILES: Cc1ccc(cc1)n1nc(cc1O)C
• InChI: InChI=1S/C11H12N2O/c1-8-3-5-10(6-4-8)13-11(14)7-9(2)12-13/h3-7,14H,1-2H3
• InChIKey: AMEITLQTRCBPTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-(4-methylphenyl)-1H-pyrazol-5-ol
• IUPAC Traditional name: 5-methyl-2-(4-methylphenyl)pyrazol-3-ol
• Synonyms: 3-Methyl-1-(4-methylphenyl)-1H-pyrazol-5-ol 97%

Database IDs

• MDL Number: MFCD00828989
• PubChem SID: 162078648
• PubChem CID: 2736898

CALCULATED PROPERTIES

• Acid pKa: 6.7263165
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4643185
• LogD (pH = 7.4): 1.7627031
• Log P: 2.4895816
• Molar Refractivity: 55.2866 cm^3
• Polarizability: 21.539516 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132-133°C

Safety Information

• Storage Warning: Irritant