[5-chloro-1-(4-fluorophenyl)-3-methyl-1H-pyrazol-4-yl]methanol

• ChemBase ID: 258218
• Molecular Formular: C11H10ClFN2O
• Molecular Mass: 240.6613032
• Monoisotopic Mass: 240.04656885
• SMILES: n1(c(c(c(n1)C)CO)Cl)c1ccc(cc1)F
• Canonical SMILES: OCc1c(C)nn(c1Cl)c1ccc(cc1)F
• InChI: InChI=1S/C11H10ClFN2O/c1-7-10(6-16)11(12)15(14-7)9-4-2-8(13)3-5-9/h2-5,16H,6H2,1H3
• InChIKey: KGJYFPMLDRHLEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-chloro-1-(4-fluorophenyl)-3-methyl-1H-pyrazol-4-yl]methanol
• IUPAC Traditional name: [5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methanol
• Synonyms: [5-chloro-1-(4-fluorophenyl)-3-methyl-1H-pyrazol-4-yl]methanol

Database IDs

• MDL Number: MFCD08443512
• PubChem SID: 164314128
• PubChem CID: 16770216

CALCULATED PROPERTIES

• Acid pKa: 14.250901
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8847572
• LogD (pH = 7.4): 1.8848408
• Log P: 1.884842
• Molar Refractivity: 60.8494 cm^3
• Polarizability: 23.23543 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 2.431

Product Information

• Purity: 95%