5-tert-butyl 3-ethyl 4,6-dioxo-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-c]pyrazole-3,5-dicarboxylate

• ChemBase ID: 42905
• Molecular Formular: C13H17N3O6
• Molecular Mass: 311.29058
• Monoisotopic Mass: 311.11173528
• SMILES: N1(C(=O)C2C(C1=O)NN=C2C(=O)OCC)C(=O)OC(C)(C)C
• Canonical SMILES: CCOC(=O)C1=NNC2C1C(=O)N(C2=O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H17N3O6/c1-5-21-11(19)8-6-7(14-15-8)10(18)16(9(6)17)12(20)22-13(2,3)4/h6-7,14H,5H2,1-4H3
• InChIKey: KDPMFTILWZCHHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butyl 3-ethyl 4,6-dioxo-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-c]pyrazole-3,5-dicarboxylate
• IUPAC Traditional name: 5-tert-butyl 3-ethyl 4,6-dioxo-1H,3aH,6aH-pyrrolo[3,4-c]pyrazole-3,5-dicarboxylate
• Synonyms: 5-(tert-butyl) 3-ethyl 4,6-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrazole-3,5(1H)-dicarboxylate; 5-(tert-Butyl) 3-ethyl 4,6-dioxo-3a,4,6,6a-tetrahy dropyrrolo[3,4-c]pyrazole-3,5(1H)-dicarboxylate

Database IDs

• MDL Number: MFCD09972224
• PubChem SID: 162047668
• PubChem CID: 43811186

CALCULATED PROPERTIES

• Acid pKa: 4.7090917
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.33636725
• LogD (pH = 7.4): -0.8296191
• Log P: 1.1716019
• Molar Refractivity: 82.3775 cm^3
• Polarizability: 28.421135 Å^3
• Polar Surface Area: 114.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 125 °C; 124-125°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%