3-[4-methoxy-3-(trifluoromethyl)phenyl]-1H-pyrazole

• ChemBase ID: 371607
• Molecular Formular: C11H9F3N2O
• Molecular Mass: 242.1971696
• Monoisotopic Mass: 242.06669758
• SMILES: c1(C(F)(F)F)cc(c2n[nH]cc2)ccc1OC
• Canonical SMILES: COc1ccc(cc1C(F)(F)F)c1n[nH]cc1
• InChI: InChI=1S/C11H9F3N2O/c1-17-10-3-2-7(9-4-5-15-16-9)6-8(10)11(12,13)14/h2-6H,1H3,(H,15,16)
• InChIKey: KUJFCKSXIFQPMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-methoxy-3-(trifluoromethyl)phenyl]-1H-pyrazole
• IUPAC Traditional name: 3-[4-methoxy-3-(trifluoromethyl)phenyl]-1H-pyrazole
• Synonyms: 3-[4-methoxy-3-(trifluoromethyl)phenyl]-1H-pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.854076
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0304923
• LogD (pH = 7.4): 3.0306802
• Log P: 3.0306828
• Molar Refractivity: 56.9465 cm^3
• Polarizability: 21.645739 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.45
• LOG S: -3.91
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 2