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

• ChemBase ID: 61933
• Molecular Formular: C7H5F3N4
• Molecular Mass: 202.1366096
• Monoisotopic Mass: 202.04663084
• SMILES: c12c(n[nH]c1cc(C(F)(F)F)cn2)N
• Canonical SMILES: Nc1n[nH]c2c1ncc(c2)C(F)(F)F
• InChI: InChI=1S/C7H5F3N4/c8-7(9,10)3-1-4-5(12-2-3)6(11)14-13-4/h1-2H,(H3,11,13,14)
• InChIKey: MCJRPAJSNCIHDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18257100
• PubChem SID: 162027672
• PubChem CID: 66545217

CALCULATED PROPERTIES

• Acid pKa: 13.248833
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1070815
• LogD (pH = 7.4): 1.1078552
• Log P: 1.1078657
• Molar Refractivity: 44.5318 cm^3
• Polarizability: 16.105087 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177 °C; 175-177°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%