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

• ChemBase ID: 81501
• Molecular Formular: C12H11Cl3N2O
• Molecular Mass: 305.58754
• Monoisotopic Mass: 303.99369602
• SMILES: n1(c(cc(n1)C)Cl)CC(c1c(cccc1Cl)Cl)O
• Canonical SMILES: Cc1cc(n(n1)CC(c1c(Cl)cccc1Cl)O)Cl
• InChI: InChI=1S/C12H11Cl3N2O/c1-7-5-11(15)17(16-7)6-10(18)12-8(13)3-2-4-9(12)14/h2-5,10,18H,6H2,1H3
• InChIKey: RZVSMVMPRMPTJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00097066
• PubChem SID: 162068620
• PubChem CID: 2777394

CALCULATED PROPERTIES

• Acid pKa: 13.512731
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.153422
• LogD (pH = 7.4): 3.1537542
• Log P: 3.153759
• Molar Refractivity: 84.5435 cm^3
• Polarizability: 28.46345 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true