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

• ChemBase ID: 67095
• Molecular Formular: C13H20N4O4
• Molecular Mass: 296.3223
• Monoisotopic Mass: 296.14845514
• SMILES: n1n(c2c(c1N)CN(C2)C(=O)OC(C)(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)n1nc(c2c1CN(C2)C(=O)OC(C)(C)C)N
• InChI: InChI=1S/C13H20N4O4/c1-5-20-12(19)17-9-7-16(6-8(9)10(14)15-17)11(18)21-13(2,3)4/h5-7H2,1-4H3,(H2,14,15)
• InChIKey: VUWAGENLXQIUJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butyl 1-ethyl 3-amino-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-1,5-dicarboxylate
• IUPAC Traditional name: 5-tert-butyl 1-ethyl 3-amino-4H,6H-pyrrolo[3,4-c]pyrazole-1,5-dicarboxylate
• Synonyms: 5-tert-Butyl 1-ethyl 3-aminopyrrolo[3,4-c]pyrazole-1,5(4H,6H)-dicarboxylate; 5-Boc-3-amino-4,6-dihydropyrrolo[3,4-c]-pyrazole-1-carboxylic acid ethyl ester

Database IDs

• CAS Number: 398495-65-3
• MDL Number: MFCD08061258
• PubChem SID: 162032831
• PubChem CID: 6919045

CALCULATED PROPERTIES

• Acid pKa: 18.726782
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.85163933
• LogD (pH = 7.4): 0.85163987
• Log P: 0.8516399
• Molar Refractivity: 77.077 cm^3
• Polarizability: 28.718035 Å^3
• Polar Surface Area: 99.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%