3-(trifluoromethyl)-3H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridine hydrochloride

• ChemBase ID: 294421
• Molecular Formular: C7H9ClF3N3
• Molecular Mass: 227.6146696
• Monoisotopic Mass: 227.04370964
• SMILES: FC(C1N=NC2=C1CCNC2)(F)F.Cl
• Canonical SMILES: FC(C1N=NC2=C1CCNC2)(F)F.Cl
• InChI: InChI=1S/C7H8F3N3.ClH/c8-7(9,10)6-4-1-2-11-3-5(4)12-13-6;/h6,11H,1-3H2;1H
• InChIKey: PVXFYHHZCFRDGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trifluoromethyl)-3H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridine hydrochloride
• IUPAC Traditional name: 3-(trifluoromethyl)-3H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridine hydrochloride
• Synonyms: 3-(Trifluoromethyl)-4,5,6,7-tetrahydro-3H-pyrazolo[3,4-c]pyridine hydrochloride

Database IDs

• CAS Number: 733757-88-5
• PubChem SID: 180679952
• PubChem CID: 66570688

CALCULATED PROPERTIES

• Acid pKa: 6.4579163
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2834582
• LogD (pH = 7.4): -1.4738357
• Log P: -1.4243164
• Molar Refractivity: 41.1381 cm^3
• Polarizability: 14.655 Å^3
• Polar Surface Area: 36.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%