2-(5-chloro-3-methyl-1H-pyrazol-1-yl)-1-(2-chloro-6-fluorophenyl)ethan-1-ol

• ChemBase ID: 95680
• Molecular Formular: C12H11Cl2FN2O
• Molecular Mass: 289.1329432
• Monoisotopic Mass: 288.02324656
• SMILES: n1(c(cc(n1)C)Cl)CC(c1c(cccc1Cl)F)O
• Canonical SMILES: Cc1cc(n(n1)CC(c1c(F)cccc1Cl)O)Cl
• InChI: InChI=1S/C12H11Cl2FN2O/c1-7-5-11(14)17(16-7)6-10(18)12-8(13)3-2-4-9(12)15/h2-5,10,18H,6H2,1H3
• InChIKey: XUPLTLBYHTUCFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-chloro-3-methyl-1H-pyrazol-1-yl)-1-(2-chloro-6-fluorophenyl)ethan-1-ol
• IUPAC Traditional name: 2-(5-chloro-3-methylpyrazol-1-yl)-1-(2-chloro-6-fluorophenyl)ethanol
• Synonyms: 1-(2-chloro-6-fluorophenyl)-2-(5-chloro-3-methyl-1H-pyrazol-1-yl)ethan-1-ol

Database IDs

• MDL Number: MFCD00121956
• PubChem SID: 162082329
• PubChem CID: 2780221

CALCULATED PROPERTIES

• Acid pKa: 13.360417
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6920793
• LogD (pH = 7.4): 2.6924114
• Log P: 2.6924162
• Molar Refractivity: 79.9551 cm^3
• Polarizability: 26.289337 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true