5-methyl-3-[3-(trifluoromethyl)phenyl]-1H-pyrazole

• ChemBase ID: 41965
• Molecular Formular: C11H9F3N2
• Molecular Mass: 226.1977696
• Monoisotopic Mass: 226.07178296
• SMILES: c1c(cc(cc1)c1n[nH]c(c1)C)C(F)(F)F
• Canonical SMILES: Cc1[nH]nc(c1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C11H9F3N2/c1-7-5-10(16-15-7)8-3-2-4-9(6-8)11(12,13)14/h2-6H,1H3,(H,15,16)
• InChIKey: DPKRQNPVMPJPBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-3-[3-(trifluoromethyl)phenyl]-1H-pyrazole
• IUPAC Traditional name: 3-methyl-5-[3-(trifluoromethyl)phenyl]-2H-pyrazole
• Synonyms: 5-Methyl-3-[3-(trifluoromethyl)phenyl]-1H-pyrazole

Database IDs

• MDL Number: MFCD06659570
• PubChem SID: 162046728
• PubChem CID: 2783225

CALCULATED PROPERTIES

• Acid pKa: 14.890758
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3874521
• LogD (pH = 7.4): 3.3879094
• Log P: 3.3879154
• Molar Refractivity: 55.633 cm^3
• Polarizability: 20.834019 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 92 °C; 89-92°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%