ethyl (3aR,6aR)-1-acetyl-5-(4-ethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate

C18H19N3O6 — CID 7586465

About ethyl (3aR,6aR)-1-acetyl-5-(4-ethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate

ethyl (3aR,6aR)-1-acetyl-5-(4-ethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate (PubChem CID 7586465) has the molecular formula C18H19N3O6 and a molecular weight of 373.37 g/mol. Its IUPAC name is ethyl (3aR,6aR)-1-acetyl-5-(4-ethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (3aR,6aR)-1-acetyl-5-(4-ethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
• PubChem CID: 7586465
• Molecular Formula: C18H19N3O6
• Molecular Weight: 373.37 g/mol
• Exact Mass: 373.13
• IUPAC Name: ethyl (3aR,6aR)-1-acetyl-5-(4-ethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
• SMILES: CCOC(=O)C1=NN(C(C)=O)[C@H]2C(=O)N(c3ccc(OCC)cc3)C(=O)[C@@H]12
• InChI: InChI=1S/C18H19N3O6/c1-4-26-12-8-6-11(7-9-12)20-16(23)13-14(18(25)27-5-2)19-21(10(3)22)15(13)17(20)24/h6-9,13,15H,4-5H2,1-3H3/t13-,15+/m0/s1
• InChIKey: MSCKYIVSYZPZJI-DZGCQCFKSA-N
• XLogP: 0.72
• TPSA: 105.58 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	373.37
LogP ≤ 5	0.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,6aR)-1-acetyl-5-(4-ethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?

The IUPAC name of ethyl (3aR,6aR)-1-acetyl-5-(4-ethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate (CID 7586465) is ethyl (3aR,6aR)-1-acetyl-5-(4-ethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate.

What is the SMILES notation for ethyl (3aR,6aR)-1-acetyl-5-(4-ethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?

The canonical SMILES for ethyl (3aR,6aR)-1-acetyl-5-(4-ethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate is CCOC(=O)C1=NN(C(C)=O)[C@H]2C(=O)N(c3ccc(OCC)cc3)C(=O)[C@@H]12.

What is the InChIKey of ethyl (3aR,6aR)-1-acetyl-5-(4-ethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?

The InChIKey is MSCKYIVSYZPZJI-DZGCQCFKSA-N. The full InChI is InChI=1S/C18H19N3O6/c1-4-26-12-8-6-11(7-9-12)20-16(23)13-14(18(25)27-5-2)19-21(10(3)22)15(13)17(20)24/h6-9,13,15H,4-5H2,1-3H3/t13-,15+/m0/s1.

What are the key properties of ethyl (3aR,6aR)-1-acetyl-5-(4-ethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?

ethyl (3aR,6aR)-1-acetyl-5-(4-ethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate has a molecular weight of 373.37 g/mol, XLogP of 0.72, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3aR,6aR)-1-acetyl-5-(4-ethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate is sourced from PubChem (CID 7586465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).