(3aS,6aS)-5-(4-methylphenyl)-3-(pyrazine-2-carbonyl)-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-c]pyrazole-4,6-dione

• ChemBase ID: 184627
• Molecular Formular: C17H13N5O3
• Molecular Mass: 335.31682
• Monoisotopic Mass: 335.1018393
• SMILES: [C@H]12[C@@H](C(=O)N(C2=O)c2ccc(cc2)C)NN=C1C(=O)c1nccnc1
• Canonical SMILES: Cc1ccc(cc1)N1C(=O)[C@@H]2[C@H](C1=O)C(=NN2)C(=O)c1cnccn1
• InChI: InChI=1S/C17H13N5O3/c1-9-2-4-10(5-3-9)22-16(24)12-13(20-21-14(12)17(22)25)15(23)11-8-18-6-7-19-11/h2-8,12,14,21H,1H3/t12-,14+/m1/s1
• InChIKey: HXIGSLWCINYCRJ-OCCSQVGLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-5-(4-methylphenyl)-3-(pyrazine-2-carbonyl)-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-c]pyrazole-4,6-dione
• IUPAC Traditional name: (3aS,6aS)-5-(4-methylphenyl)-3-(pyrazine-2-carbonyl)-1H,3aH,6aH-pyrrolo[3,4-c]pyrazole-4,6-dione

Database IDs

• PubChem SID: 164240537
• PubChem CID: 928732

CALCULATED PROPERTIES

• Acid pKa: 5.680788
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.6557936
• LogD (pH = 7.4): -0.7030539
• Log P: 0.8735079
• Molar Refractivity: 96.7115 cm^3
• Polarizability: 33.023907 Å^3
• Polar Surface Area: 104.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds