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

• ChemBase ID: 40254
• Molecular Formular: C14H13N3O4
• Molecular Mass: 287.27072
• Monoisotopic Mass: 287.09060591
• SMILES: C12C(C(=O)N(C1=O)c1ccccc1)NN=C2C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=NNC2C1C(=O)N(C2=O)c1ccccc1
• InChI: InChI=1S/C14H13N3O4/c1-2-21-14(20)11-9-10(15-16-11)13(19)17(12(9)18)8-6-4-3-5-7-8/h3-7,9-10,15H,2H2,1H3
• InChIKey: CHJPNVLGYGRHOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 2997-63-9
• MDL Number: MFCD00687177
• PubChem SID: 162045017
• PubChem CID: 2763421

CALCULATED PROPERTIES

• Acid pKa: 6.470292
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3475665
• LogD (pH = 7.4): 0.44109285
• Log P: 1.3913773
• Molar Refractivity: 82.0567 cm^3
• Polarizability: 27.86738 Å^3
• Polar Surface Area: 88.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 - 207 °C; 205-207°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%