1-[2-tert-butyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazine

• ChemBase ID: 97487
• Molecular Formular: C15H20F3N5
• Molecular Mass: 327.3480096
• Monoisotopic Mass: 327.16708033
• SMILES: n1c(cc2n1c(cc(n2)C(F)(F)F)N1CCNCC1)C(C)(C)C
• Canonical SMILES: FC(c1cc(N2CCNCC2)n2c(n1)cc(n2)C(C)(C)C)(F)F
• InChI: InChI=1S/C15H20F3N5/c1-14(2,3)10-8-12-20-11(15(16,17)18)9-13(23(12)21-10)22-6-4-19-5-7-22/h8-9,19H,4-7H2,1-3H3
• InChIKey: GOIBENJQABAIQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-tert-butyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazine
• IUPAC Traditional name: 1-[2-tert-butyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazine
• Synonyms: 2-tert-Butyl-7-piperazino-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine 97%

Database IDs

• MDL Number: MFCD00728816
• PubChem SID: 162084094
• PubChem CID: 2773455

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5199203
• LogD (pH = 7.4): 2.0569804
• Log P: 3.5089846
• Molar Refractivity: 92.1065 cm^3
• Polarizability: 30.083805 Å^3
• Polar Surface Area: 45.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant