methyl 3-[(3aR,6aR)-5-(3-methoxyphenyl)-4,6-dioxo-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-c]pyrazole-3-carbonyl]pyrazine-2-carboxylate

• ChemBase ID: 181939
• Molecular Formular: C19H15N5O6
• Molecular Mass: 409.3523
• Monoisotopic Mass: 409.10223323
• SMILES: [C@@H]12[C@H](C(=O)N(C2=O)c2cc(OC)ccc2)NN=C1C(=O)c1c(C(=O)OC)nccn1
• Canonical SMILES: COc1cccc(c1)N1C(=O)[C@H]2[C@@H](C1=O)C(=NN2)C(=O)c1nccnc1C(=O)OC
• InChI: InChI=1S/C19H15N5O6/c1-29-10-5-3-4-9(8-10)24-17(26)11-12(22-23-13(11)18(24)27)16(25)14-15(19(28)30-2)21-7-6-20-14/h3-8,11,13,23H,1-2H3/t11-,13+/m0/s1
• InChIKey: NKIFYPGPDSVRTO-WCQYABFASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237849
• PubChem CID: 16395324

CALCULATED PROPERTIES

• Acid pKa: 5.509763
• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): 0.09892337
• LogD (pH = 7.4): -1.2955344
• Log P: 0.39174253
• Molar Refractivity: 109.7868 cm^3
• Polarizability: 38.331436 Å^3
• Polar Surface Area: 140.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds