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

• ChemBase ID: 276089
• Molecular Formular: C7H5F3N4
• Molecular Mass: 202.1366096
• Monoisotopic Mass: 202.04663084
• SMILES: c12c(c(n[nH]2)N)ccc(n1)C(F)(F)F
• Canonical SMILES: Nc1n[nH]c2c1ccc(n2)C(F)(F)F
• InChI: InChI=1S/C7H5F3N4/c8-7(9,10)4-2-1-3-5(11)13-14-6(3)12-4/h1-2H,(H3,11,12,13,14)
• InChIKey: OHVUCFMMMBIQOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18261251
• PubChem SID: 164331999
• PubChem CID: 54594002

CALCULATED PROPERTIES

• Acid pKa: 14.542958
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4740523
• LogD (pH = 7.4): 1.4753116
• Log P: 1.4753277
• Molar Refractivity: 44.4844 cm^3
• Polarizability: 15.522361 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.548

Product Information

• Purity: 95%