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

• ChemBase ID: 114722
• Molecular Formular: C7H4F3N3
• Molecular Mass: 187.1219696
• Monoisotopic Mass: 187.0357318
• SMILES: c1(n[nH]c2c1cncc2)C(F)(F)F
• Canonical SMILES: FC(c1n[nH]c2c1cncc2)(F)F
• InChI: InChI=1S/C7H4F3N3/c8-7(9,10)6-4-3-11-2-1-5(4)12-13-6/h1-3H,(H,12,13)
• InChIKey: QVHPHQMHLWQWFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 230305-81-4
• MDL Number: MFCD09863958
• PubChem SID: 162099668
• PubChem CID: 10655176

CALCULATED PROPERTIES

• Acid pKa: 8.944035
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5535786
• LogD (pH = 7.4): 1.2671627
• Log P: 1.342334
• Molar Refractivity: 39.5179 cm^3
• Polarizability: 14.931726 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 227 - 229°C
• Partition Coefficient: 1.59676
• Hydrophobicity(logP): 1.891

Product Information

• Purity: 95%