ethyl 4,6-dioxo-5-[3-(trifluoromethyl)phenyl]-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-c]pyrazole-3-carboxylate

• ChemBase ID: 97724
• Molecular Formular: C15H12F3N3O4
• Molecular Mass: 355.2686896
• Monoisotopic Mass: 355.07799054
• SMILES: N1(c2cccc(c2)C(F)(F)F)C(=O)C2C(C1=O)C(=NN2)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=NNC2C1C(=O)N(C2=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H12F3N3O4/c1-2-25-14(24)11-9-10(19-20-11)13(23)21(12(9)22)8-5-3-4-7(6-8)15(16,17)18/h3-6,9-10,19H,2H2,1H3
• InChIKey: DVBFBXSDQHIYIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4,6-dioxo-5-[3-(trifluoromethyl)phenyl]-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-c]pyrazole-3-carboxylate
• IUPAC Traditional name: ethyl 4,6-dioxo-5-[3-(trifluoromethyl)phenyl]-1H,3aH,6aH-pyrrolo[3,4-c]pyrazole-3-carboxylate
• Synonyms: Ethyl 4,6-dioxo-5-[3-(trifluoromethyl)phenyl]-1,3a,4,5,6,6a-hexahydropyrrolo[3,4-c]pyrazole-3-carboxylate

Database IDs

• MDL Number: MFCD01315600
• PubChem SID: 162084287
• PubChem CID: 2774356

CALCULATED PROPERTIES

• Acid pKa: 6.4683642
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2252302
• LogD (pH = 7.4): 1.3173347
• Log P: 2.2692258
• Molar Refractivity: 88.0304 cm^3
• Polarizability: 29.197836 Å^3
• Polar Surface Area: 88.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172-174°C

Safety Information

• Storage Warning: Irritant