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

• ChemBase ID: 95928
• Molecular Formular: C11H14F3N5
• Molecular Mass: 273.2575696
• Monoisotopic Mass: 273.12013013
• SMILES: n12c(cc(n1)C(C)(C)C)nc(cc2NN)C(F)(F)F
• Canonical SMILES: NNc1cc(nc2n1nc(c2)C(C)(C)C)C(F)(F)F
• InChI: InChI=1S/C11H14F3N5/c1-10(2,3)6-4-8-16-7(11(12,13)14)5-9(17-15)19(8)18-6/h4-5,17H,15H2,1-3H3
• InChIKey: OWFFAVVLMMHFPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 655235-56-6
• MDL Number: MFCD00209373
• PubChem SID: 162082577
• PubChem CID: 2780660

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2699733
• LogD (pH = 7.4): 3.3277235
• Log P: 3.3285117
• Molar Refractivity: 76.6292 cm^3
• Polarizability: 23.447018 Å^3
• Polar Surface Area: 68.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%