(5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)methanol

• ChemBase ID: 113334
• Molecular Formular: C11H11ClN2O
• Molecular Mass: 222.67084
• Monoisotopic Mass: 222.05599066
• SMILES: n1(c(c(c(n1)C)CO)Cl)c1ccccc1
• Canonical SMILES: OCc1c(C)nn(c1Cl)c1ccccc1
• InChI: InChI=1S/C11H11ClN2O/c1-8-10(7-15)11(12)14(13-8)9-5-3-2-4-6-9/h2-6,15H,7H2,1H3
• InChIKey: MOMLHNYGSVMETK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)methanol
• IUPAC Traditional name: (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methanol
• Synonyms: (5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)methanol; (5-Chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)-methanol

Database IDs

• CAS Number: 1136-60-3
• MDL Number: MFCD00514523
• PubChem SID: 162097968
• PubChem CID: 940312

CALCULATED PROPERTIES

• Acid pKa: 14.250904
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7420552
• LogD (pH = 7.4): 1.742139
• Log P: 1.74214
• Molar Refractivity: 60.633 cm^3
• Polarizability: 23.530054 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Partition Coefficient: 2.267
• Hydrophobicity(logP): 2.307

Product Information

• Purity: 95%; 95+%