3-bromo-2-tert-butyl-7-chloro-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

• ChemBase ID: 95925
• Molecular Formular: C11H10BrClF3N3
• Molecular Mass: 356.5694096
• Monoisotopic Mass: 354.96987168
• SMILES: n12c(c(c(n1)C(C)(C)C)Br)nc(cc2Cl)C(F)(F)F
• Canonical SMILES: Brc1c2nc(cc(n2nc1C(C)(C)C)Cl)C(F)(F)F
• InChI: InChI=1S/C11H10BrClF3N3/c1-10(2,3)8-7(12)9-17-5(11(14,15)16)4-6(13)19(9)18-8/h4H,1-3H3
• InChIKey: PQVZXRPOMBXWBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2-tert-butyl-7-chloro-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
• IUPAC Traditional name: 3-bromo-2-tert-butyl-7-chloro-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
• Synonyms: 3-bromo-2-(tert-butyl)-7-chloro-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

Database IDs

• CAS Number: 655235-50-0
• MDL Number: MFCD00178915
• PubChem SID: 162082574
• PubChem CID: 2780655

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.9353695
• LogD (pH = 7.4): 4.9353857
• Log P: 4.935386
• Molar Refractivity: 80.0979 cm^3
• Polarizability: 26.004353 Å^3
• Polar Surface Area: 30.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: TECH