5-(4-methoxyphenyl)-3-(trifluoromethyl)-1H-pyrazole

• ChemBase ID: 97560
• Molecular Formular: C11H9F3N2O
• Molecular Mass: 242.1971696
• Monoisotopic Mass: 242.06669758
• SMILES: [nH]1nc(cc1c1ccc(cc1)OC)C(F)(F)F
• Canonical SMILES: COc1ccc(cc1)c1[nH]nc(c1)C(F)(F)F
• InChI: InChI=1S/C11H9F3N2O/c1-17-8-4-2-7(3-5-8)9-6-10(16-15-9)11(12,13)14/h2-6H,1H3,(H,15,16)
• InChIKey: KWCYTQAQZKWCNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methoxyphenyl)-3-(trifluoromethyl)-1H-pyrazole
• IUPAC Traditional name: 3-(4-methoxyphenyl)-5-(trifluoromethyl)-2H-pyrazole
• Synonyms: 3-(Trifluoromethyl)-5-(4-methoxyphenyl)-1H-pyrazole

Database IDs

• PubChem SID: 162105055
• PubChem CID: 745487

CALCULATED PROPERTIES

• Acid pKa: 12.830518
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9506822
• LogD (pH = 7.4): 2.9506822
• Log P: 2.9506838
• Molar Refractivity: 56.824 cm^3
• Polarizability: 21.644053 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true