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

• ChemBase ID: 95927
• Molecular Formular: C11H10Cl2F3N3
• Molecular Mass: 312.1184096
• Monoisotopic Mass: 311.02038736
• SMILES: n12c(c(c(n1)C(C)(C)C)Cl)nc(cc2Cl)C(F)(F)F
• Canonical SMILES: Clc1cc(nc2n1nc(c2Cl)C(C)(C)C)C(F)(F)F
• InChI: InChI=1S/C11H10Cl2F3N3/c1-10(2,3)8-7(13)9-17-5(11(14,15)16)4-6(12)19(9)18-8/h4H,1-3H3
• InChIKey: QSEWYXDQWOGHNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00178917
• PubChem SID: 162082576
• PubChem CID: 534765

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.770667
• LogD (pH = 7.4): 4.770678
• Log P: 4.770678
• Molar Refractivity: 77.2799 cm^3
• Polarizability: 24.914766 Å^3
• Polar Surface Area: 30.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true