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

• ChemBase ID: 272742
• Molecular Formular: C7H9ClF3N3
• Molecular Mass: 227.6146696
• Monoisotopic Mass: 227.04370964
• SMILES: c1(c2c([nH]n1)CCNC2)C(F)(F)F.Cl
• Canonical SMILES: FC(c1n[nH]c2c1CNCC2)(F)F.Cl
• InChI: InChI=1S/C7H8F3N3.ClH/c8-7(9,10)6-4-3-11-2-1-5(4)12-13-6;/h11H,1-3H2,(H,12,13);1H
• InChIKey: PQDAOIWRWMOUFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 733757-78-3
• MDL Number: MFCD11110675
• PubChem SID: 164328652
• PubChem CID: 50988603

CALCULATED PROPERTIES

• Acid pKa: 13.351221
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.9735476
• LogD (pH = 7.4): -0.30005208
• Log P: 0.8306656
• Molar Refractivity: 41.8926 cm^3
• Polarizability: 14.70354 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216 - 218°C
• Hydrophobicity(logP): 0.739

Product Information

• Purity: 95%; 95+%