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

• ChemBase ID: 95929
• Molecular Formular: C13H15F3IN3S
• Molecular Mass: 429.2429796
• Monoisotopic Mass: 428.99835116
• SMILES: n12c(c(c(n1)C(C)(C)C)I)nc(cc2SCC)C(F)(F)F
• Canonical SMILES: CCSc1cc(nc2n1nc(c2I)C(C)(C)C)C(F)(F)F
• InChI: InChI=1S/C13H15F3IN3S/c1-5-21-8-6-7(13(14,15)16)18-11-9(17)10(12(2,3)4)19-20(8)11/h6H,5H2,1-4H3
• InChIKey: RFSPBAZHICARMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00126239
• PubChem SID: 162082578
• PubChem CID: 2780661

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.74704
• LogD (pH = 7.4): 5.7470603
• Log P: 5.747061
• Molar Refractivity: 97.8417 cm^3
• Polarizability: 32.93621 Å^3
• Polar Surface Area: 30.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false