propan-2-yl (3aS,6aS)-5-(3-methoxyphenyl)-4,6-dioxo-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-c]pyrazole-3-carboxylate

• ChemBase ID: 182015
• Molecular Formular: C16H17N3O5
• Molecular Mass: 331.32328
• Monoisotopic Mass: 331.11682066
• SMILES: N1(C(=O)[C@H]2[C@@H](C1=O)NN=C2C(=O)OC(C)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1C(=O)[C@@H]2[C@H](C1=O)C(=NN2)C(=O)OC(C)C
• InChI: InChI=1S/C16H17N3O5/c1-8(2)24-16(22)13-11-12(17-18-13)15(21)19(14(11)20)9-5-4-6-10(7-9)23-3/h4-8,11-12,17H,1-3H3/t11-,12-/m0/s1
• InChIKey: BHVHADKSKYPSAH-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl (3aS,6aS)-5-(3-methoxyphenyl)-4,6-dioxo-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-c]pyrazole-3-carboxylate
• IUPAC Traditional name: isopropyl (3aS,6aS)-5-(3-methoxyphenyl)-4,6-dioxo-1H,3aH,6aH-pyrrolo[3,4-c]pyrazole-3-carboxylate

Database IDs

• PubChem SID: 164237925
• PubChem CID: 927891

CALCULATED PROPERTIES

• Acid pKa: 6.4542904
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.6049105
• LogD (pH = 7.4): 0.6866698
• Log P: 1.6502811
• Molar Refractivity: 92.9387 cm^3
• Polarizability: 32.244457 Å^3
• Polar Surface Area: 97.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds