5-tert-butyl-3-(trifluoromethyl)-1H-pyrazole

• ChemBase ID: 38047
• Molecular Formular: C8H11F3N2
• Molecular Mass: 192.1815496
• Monoisotopic Mass: 192.08743302
• SMILES: c1(n[nH]c(c1)C(C)(C)C)C(F)(F)F
• Canonical SMILES: CC(c1[nH]nc(c1)C(F)(F)F)(C)C
• InChI: InChI=1S/C8H11F3N2/c1-7(2,3)5-4-6(13-12-5)8(9,10)11/h4H,1-3H3,(H,12,13)
• InChIKey: YIEPWAOKLZRBEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butyl-3-(trifluoromethyl)-1H-pyrazole
• IUPAC Traditional name: 3-tert-butyl-5-(trifluoromethyl)-2H-pyrazole
• Synonyms: 5-tert-Butyl-3-(trifluoromethyl)-1H-pyrazole; 5-tert-Butyl-3-(trifluoromethyl)-1H-pyrazole 97%; 5-(tert-Butyl)-3-(trifluoroMethyl)-1H-pyrazole

Database IDs

• CAS Number: 150433-22-0
• MDL Number: MFCD00729044; MFCD01050222
• PubChem SID: 161001354
• PubChem CID: 600756

CALCULATED PROPERTIES

• Acid pKa: 12.61076
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0061822
• LogD (pH = 7.4): 3.0061834
• Log P: 3.006186
• Molar Refractivity: 43.8905 cm^3
• Polarizability: 15.65442 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178-180°C

Safety Information

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

Product Information

• Purity: 97%