3-(trifluoromethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole

• ChemBase ID: 272717
• Molecular Formular: C6H6F3N3
• Molecular Mass: 177.1271496
• Monoisotopic Mass: 177.05138187
• SMILES: c1(c2c([nH]n1)CNC2)C(F)(F)F
• Canonical SMILES: FC(c1n[nH]c2c1CNC2)(F)F
• InChI: InChI=1S/C6H6F3N3/c7-6(8,9)5-3-1-10-2-4(3)11-12-5/h10H,1-2H2,(H,11,12)
• InChIKey: FIVXVFWOXHQVFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trifluoromethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole
• IUPAC Traditional name: 3-(trifluoromethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole
• Synonyms: 3-(trifluoromethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole

Database IDs

• MDL Number: MFCD08447375
• PubChem SID: 164328627
• PubChem CID: 50989373

CALCULATED PROPERTIES

• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 12.719392
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5761108
• LogD (pH = 7.4): 0.14913267
• Log P: 0.7707059
• Molar Refractivity: 37.0272 cm^3
• Polarizability: 12.995889 Å^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.41

Product Information

• Purity: 95%