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

• ChemBase ID: 95926
• Molecular Formular: C11H10ClF3IN3
• Molecular Mass: 403.5698796
• Monoisotopic Mass: 402.95600768
• SMILES: n12c(c(c(n1)C(C)(C)C)I)nc(cc2Cl)C(F)(F)F
• Canonical SMILES: Ic1c2nc(cc(n2nc1C(C)(C)C)Cl)C(F)(F)F
• InChI: InChI=1S/C11H10ClF3IN3/c1-10(2,3)8-7(16)9-17-5(11(13,14)15)4-6(12)19(9)18-8/h4H,1-3H3
• InChIKey: WAHJZLLXPONJBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00178916
• PubChem SID: 162082575
• PubChem CID: 2780657

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.09556
• LogD (pH = 7.4): 5.0955777
• Log P: 5.0955777
• Molar Refractivity: 85.8376 cm^3
• Polarizability: 28.396805 Å^3
• Polar Surface Area: 30.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false