[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-(pyrazol-1-ylmethyl)furan-2-carboxylate

C25H23N3O6 — CID 55646462

About [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-(pyrazol-1-ylmethyl)furan-2-carboxylate

[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-(pyrazol-1-ylmethyl)furan-2-carboxylate (PubChem CID 55646462) has the molecular formula C25H23N3O6 and a molecular weight of 461.47 g/mol. Its IUPAC name is [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-(pyrazol-1-ylmethyl)furan-2-carboxylate.

Molecular Properties

• Compound Name: [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-(pyrazol-1-ylmethyl)furan-2-carboxylate
• PubChem CID: 55646462
• Molecular Formula: C25H23N3O6
• Molecular Weight: 461.47 g/mol
• Exact Mass: 461.16
• IUPAC Name: [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-(pyrazol-1-ylmethyl)furan-2-carboxylate
• SMILES: Cc1cc(C(=O)COC(=O)c2ccc(Cn3cccn3)o2)c(C)n1-c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C25H23N3O6/c1-16-12-20(17(2)28(16)18-4-6-22-24(13-18)32-11-10-31-22)21(29)15-33-25(30)23-7-5-19(34-23)14-27-9-3-8-26-27/h3-9,12-13H,10-11,14-15H2,1-2H3
• InChIKey: GWJSAYWTJCBQNY-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 97.72 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.47
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-(pyrazol-1-ylmethyl)furan-2-carboxylate?

The IUPAC name of [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-(pyrazol-1-ylmethyl)furan-2-carboxylate (CID 55646462) is [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-(pyrazol-1-ylmethyl)furan-2-carboxylate.

What is the SMILES notation for [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-(pyrazol-1-ylmethyl)furan-2-carboxylate?

The canonical SMILES for [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-(pyrazol-1-ylmethyl)furan-2-carboxylate is Cc1cc(C(=O)COC(=O)c2ccc(Cn3cccn3)o2)c(C)n1-c1ccc2c(c1)OCCO2.

What is the InChIKey of [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-(pyrazol-1-ylmethyl)furan-2-carboxylate?

The InChIKey is GWJSAYWTJCBQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O6/c1-16-12-20(17(2)28(16)18-4-6-22-24(13-18)32-11-10-31-22)21(29)15-33-25(30)23-7-5-19(34-23)14-27-9-3-8-26-27/h3-9,12-13H,10-11,14-15H2,1-2H3.

What are the key properties of [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-(pyrazol-1-ylmethyl)furan-2-carboxylate?

[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-(pyrazol-1-ylmethyl)furan-2-carboxylate has a molecular weight of 461.47 g/mol, XLogP of 3.74, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-(pyrazol-1-ylmethyl)furan-2-carboxylate is sourced from PubChem (CID 55646462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).