1-tert-butyl-4-phenyl-3-(trifluoromethyl)-1H-pyrazole

• ChemBase ID: 96402
• Molecular Formular: C14H15F3N2
• Molecular Mass: 268.2775096
• Monoisotopic Mass: 268.11873315
• SMILES: n1c(c(cn1C(C)(C)C)c1ccccc1)C(F)(F)F
• Canonical SMILES: FC(c1nn(cc1c1ccccc1)C(C)(C)C)(F)F
• InChI: InChI=1S/C14H15F3N2/c1-13(2,3)19-9-11(10-7-5-4-6-8-10)12(18-19)14(15,16)17/h4-9H,1-3H3
• InChIKey: BPBDALHSWAYTMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-4-phenyl-3-(trifluoromethyl)-1H-pyrazole
• IUPAC Traditional name: 1-tert-butyl-4-phenyl-3-(trifluoromethyl)pyrazole
• Synonyms: 1-(tert-Butyl)-4-phenyl-3-(trifluoromethyl)-1H-pyrazole

Database IDs

• MDL Number: MFCD00098360
• PubChem SID: 162083051
• PubChem CID: 2781450

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.365989
• LogD (pH = 7.4): 4.3659897
• Log P: 4.3659897
• Molar Refractivity: 79.5049 cm^3
• Polarizability: 26.318966 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true