1-(difluoromethyl)-4-(5-fluoro-2-methoxyphenyl)-5-methyl-1H-pyrazole

• ChemBase ID: 547869
• Molecular Formular: C12H11F3N2O
• Molecular Mass: 256.2237496
• Monoisotopic Mass: 256.08234764
• SMILES: c1(c(n(nc1)C(F)F)C)c1c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1c1cnn(c1C)C(F)F)F
• InChI: InChI=1S/C12H11F3N2O/c1-7-10(6-16-17(7)12(14)15)9-5-8(13)3-4-11(9)18-2/h3-6,12H,1-2H3
• InChIKey: HTDMECALBGPOGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(difluoromethyl)-4-(5-fluoro-2-methoxyphenyl)-5-methyl-1H-pyrazole
• IUPAC Traditional name: 1-(difluoromethyl)-4-(5-fluoro-2-methoxyphenyl)-5-methylpyrazole
• Synonyms: 1-(difluoromethyl)-4-(5-fluoro-2-methoxyphenyl)-5-methyl-1H-pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.159642
• LogD (pH = 7.4): 3.159681
• Log P: 3.1596816
• Molar Refractivity: 71.9358 cm^3
• Polarizability: 23.372574 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.85
• LOG S: -3.5
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 3