4-methyl-6-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-3-amine

• ChemBase ID: 28319
• Molecular Formular: C8H7F3N4
• Molecular Mass: 216.1631896
• Monoisotopic Mass: 216.0622809
• SMILES: c12c(c(n[nH]2)N)c(cc(n1)C(F)(F)F)C
• Canonical SMILES: FC(c1cc(C)c2c(n1)[nH]nc2N)(F)F
• InChI: InChI=1S/C8H7F3N4/c1-3-2-4(8(9,10)11)13-7-5(3)6(12)14-15-7/h2H,1H3,(H3,12,13,14,15)
• InChIKey: QCLRUMJLPRWXLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-6-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-3-amine
• IUPAC Traditional name: 4-methyl-6-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-3-amine
• Synonyms: 4-Methyl-6-(trifluoromethyl)-1H-pyrazolo[3,4-b]-pyridin-3-amine

Database IDs

• MDL Number: MFCD04967271
• PubChem SID: 160991626
• PubChem CID: 4715184

CALCULATED PROPERTIES

• Acid pKa: 14.435034
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9873366
• LogD (pH = 7.4): 1.9887313
• Log P: 1.9887491
• Molar Refractivity: 49.5256 cm^3
• Polarizability: 17.240099 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false