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

• ChemBase ID: 181970
• Molecular Formular: C17H13N5O4
• Molecular Mass: 351.31622
• Monoisotopic Mass: 351.09675392
• SMILES: N1(C(=O)[C@H]2[C@@H](C1=O)NN=C2C(=O)c1nccnc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)NN=C2C(=O)c1cnccn1
• InChI: InChI=1S/C17H13N5O4/c1-26-11-5-3-2-4-10(11)22-16(24)12-13(20-21-14(12)17(22)25)15(23)9-8-18-6-7-19-9/h2-8,12,14,21H,1H3/t12-,14+/m1/s1
• InChIKey: DCONZDDGNMHKAQ-OCCSQVGLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237880
• PubChem CID: 7075258

CALCULATED PROPERTIES

• Acid pKa: 5.6385956
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -0.03232784
• LogD (pH = 7.4): -1.4027989
• Log P: 0.20241524
• Molar Refractivity: 98.1335 cm^3
• Polarizability: 33.817413 Å^3
• Polar Surface Area: 113.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds