[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate

C20H19N3O6 — CID 2544163

About [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate

[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate (PubChem CID 2544163) has the molecular formula C20H19N3O6 and a molecular weight of 397.39 g/mol. Its IUPAC name is [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate.

Molecular Properties

• Compound Name: [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate
• PubChem CID: 2544163
• Molecular Formula: C20H19N3O6
• Molecular Weight: 397.39 g/mol
• Exact Mass: 397.13
• IUPAC Name: [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate
• SMILES: Cc1cc(C(=O)COC(=O)C2=CCC(=O)NN2)c(C)n1-c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H19N3O6/c1-11-7-14(16(24)9-27-20(26)15-4-6-19(25)22-21-15)12(2)23(11)13-3-5-17-18(8-13)29-10-28-17/h3-5,7-8,21H,6,9-10H2,1-2H3,(H,22,25)
• InChIKey: LFXCEGMZKXEJHA-UHFFFAOYSA-N
• XLogP: 1.46
• TPSA: 107.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.39
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate?

The IUPAC name of [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate (CID 2544163) is [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate.

What is the SMILES notation for [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate?

The canonical SMILES for [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate is Cc1cc(C(=O)COC(=O)C2=CCC(=O)NN2)c(C)n1-c1ccc2c(c1)OCO2.

What is the InChIKey of [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate?

The InChIKey is LFXCEGMZKXEJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O6/c1-11-7-14(16(24)9-27-20(26)15-4-6-19(25)22-21-15)12(2)23(11)13-3-5-17-18(8-13)29-10-28-17/h3-5,7-8,21H,6,9-10H2,1-2H3,(H,22,25).

What are the key properties of [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate?

[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate has a molecular weight of 397.39 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate is sourced from PubChem (CID 2544163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).