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

• ChemBase ID: 81504
• Molecular Formular: C12H12Cl2N2O
• Molecular Mass: 271.14248
• Monoisotopic Mass: 270.03266837
• SMILES: n1(c(cc(n1)C)Cl)CC(c1ccccc1Cl)O
• Canonical SMILES: Cc1cc(n(n1)CC(c1ccccc1Cl)O)Cl
• InChI: InChI=1S/C12H12Cl2N2O/c1-8-6-12(14)16(15-8)7-11(17)9-4-2-3-5-10(9)13/h2-6,11,17H,7H2,1H3
• InChIKey: FHVNZHJHEXYFPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00121958
• PubChem SID: 162068623
• PubChem CID: 2777396

CALCULATED PROPERTIES

• Acid pKa: 13.732726
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5493774
• LogD (pH = 7.4): 2.5497098
• Log P: 2.5497143
• Molar Refractivity: 79.7387 cm^3
• Polarizability: 26.524893 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true