3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridine

• ChemBase ID: 288463
• Molecular Formular: C7H8F3N3
• Molecular Mass: 191.1537296
• Monoisotopic Mass: 191.06703193
• SMILES: FC(F)(F)c1n[nH]c2c1CCNC2
• Canonical SMILES: FC(c1n[nH]c2c1CCNC2)(F)F
• InChI: InChI=1S/C7H8F3N3/c8-7(9,10)6-4-1-2-11-3-5(4)12-13-6/h11H,1-3H2,(H,12,13)
• InChIKey: USWUQQKHXVZMAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridine
• IUPAC Traditional name: 3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridine
• Synonyms: 3-(Trifluoromethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine

Database IDs

• CAS Number: 853784-21-1
• PubChem SID: 180673994
• PubChem CID: 45480287

CALCULATED PROPERTIES

• Acid pKa: 14.296462
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.4952229
• LogD (pH = 7.4): 0.2369567
• Log P: 1.0593671
• Molar Refractivity: 41.7822 cm^3
• Polarizability: 14.70556 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%