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

• ChemBase ID: 40783
• Molecular Formular: C11H11ClN2O
• Molecular Mass: 222.67084
• Monoisotopic Mass: 222.05599066
• SMILES: c1(c(n(nc1c1ccccc1)C)Cl)CO
• Canonical SMILES: OCc1c(nn(c1Cl)C)c1ccccc1
• InChI: InChI=1S/C11H11ClN2O/c1-14-11(12)9(7-15)10(13-14)8-5-3-2-4-6-8/h2-6,15H,7H2,1H3
• InChIKey: TXVJEOGFQJOJGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 321538-17-4
• MDL Number: MFCD00244900
• PubChem SID: 162045546
• PubChem CID: 2763645

CALCULATED PROPERTIES

• Acid pKa: 14.64657
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9858605
• LogD (pH = 7.4): 1.9858868
• Log P: 1.9858872
• Molar Refractivity: 71.3474 cm^3
• Polarizability: 24.203802 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 133 °C; 130-133°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%