methyl 5-(4-methylphenyl)-4,6-dioxo-1-(3-oxobutyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate

C18H19N3O5 — CID 3753585

About methyl 5-(4-methylphenyl)-4,6-dioxo-1-(3-oxobutyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate

methyl 5-(4-methylphenyl)-4,6-dioxo-1-(3-oxobutyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate (PubChem CID 3753585) has the molecular formula C18H19N3O5 and a molecular weight of 357.37 g/mol. Its IUPAC name is methyl 5-(4-methylphenyl)-4,6-dioxo-1-(3-oxobutyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-(4-methylphenyl)-4,6-dioxo-1-(3-oxobutyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
• PubChem CID: 3753585
• Molecular Formula: C18H19N3O5
• Molecular Weight: 357.37 g/mol
• Exact Mass: 357.13
• IUPAC Name: methyl 5-(4-methylphenyl)-4,6-dioxo-1-(3-oxobutyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
• SMILES: COC(=O)C1=NN(CCC(C)=O)C2C(=O)N(c3ccc(C)cc3)C(=O)C12
• InChI: InChI=1S/C18H19N3O5/c1-10-4-6-12(7-5-10)21-16(23)13-14(18(25)26-3)19-20(9-8-11(2)22)15(13)17(21)24/h4-7,13,15H,8-9H2,1-3H3
• InChIKey: QJLIZBFWQTUGDK-UHFFFAOYSA-N
• XLogP: 0.68
• TPSA: 96.35 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	357.37
LogP ≤ 5	0.68
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 methyl 5-(4-methylphenyl)-4,6-dioxo-1-(3-oxobutyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?

The IUPAC name of methyl 5-(4-methylphenyl)-4,6-dioxo-1-(3-oxobutyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate (CID 3753585) is methyl 5-(4-methylphenyl)-4,6-dioxo-1-(3-oxobutyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate.

What is the SMILES notation for methyl 5-(4-methylphenyl)-4,6-dioxo-1-(3-oxobutyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?

The canonical SMILES for methyl 5-(4-methylphenyl)-4,6-dioxo-1-(3-oxobutyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate is COC(=O)C1=NN(CCC(C)=O)C2C(=O)N(c3ccc(C)cc3)C(=O)C12.

What is the InChIKey of methyl 5-(4-methylphenyl)-4,6-dioxo-1-(3-oxobutyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?

The InChIKey is QJLIZBFWQTUGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5/c1-10-4-6-12(7-5-10)21-16(23)13-14(18(25)26-3)19-20(9-8-11(2)22)15(13)17(21)24/h4-7,13,15H,8-9H2,1-3H3.

What are the key properties of methyl 5-(4-methylphenyl)-4,6-dioxo-1-(3-oxobutyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?

methyl 5-(4-methylphenyl)-4,6-dioxo-1-(3-oxobutyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate has a molecular weight of 357.37 g/mol, XLogP of 0.68, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-(4-methylphenyl)-4,6-dioxo-1-(3-oxobutyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate is sourced from PubChem (CID 3753585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).