1-(difluoromethyl)-4-(4-methoxy-2-methylphenyl)-5-methyl-1H-pyrazole

• ChemBase ID: 569041
• Molecular Formular: C13H14F2N2O
• Molecular Mass: 252.2598664
• Monoisotopic Mass: 252.10741952
• SMILES: n1(c(c(cn1)c1c(cc(cc1)OC)C)C)C(F)F
• Canonical SMILES: COc1ccc(c(c1)C)c1cnn(c1C)C(F)F
• InChI: InChI=1S/C13H14F2N2O/c1-8-6-10(18-3)4-5-11(8)12-7-16-17(9(12)2)13(14)15/h4-7,13H,1-3H3
• InChIKey: BUKPUUNJDXIDGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.530358
• LogD (pH = 7.4): 3.5304003
• Log P: 3.530401
• Molar Refractivity: 76.7606 cm^3
• Polarizability: 25.362791 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: 3.36
• LOG S: -3.91
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 3