3-[4-(5-ethenyl-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid

C21H23N3O3 — CID 68804247

About 3-[4-(5-ethenyl-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid

3-[4-(5-ethenyl-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid (PubChem CID 68804247) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is 3-[4-(5-ethenyl-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-(5-ethenyl-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid
• PubChem CID: 68804247
• Molecular Formula: C21H23N3O3
• Molecular Weight: 365.43 g/mol
• Exact Mass: 365.17
• IUPAC Name: 3-[4-(5-ethenyl-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid
• SMILES: C=Cc1cncc(-c2c(CCC(=O)O)c(COC)nn3c(CC)ccc23)c1
• InChI: InChI=1S/C21H23N3O3/c1-4-14-10-15(12-22-11-14)21-17(7-9-20(25)26)18(13-27-3)23-24-16(5-2)6-8-19(21)24/h4,6,8,10-12H,1,5,7,9,13H2,2-3H3,(H,25,26)
• InChIKey: MXOQYGCWLGPTBY-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 76.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	365.43
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-ethenyl-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid?

The IUPAC name of 3-[4-(5-ethenyl-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid (CID 68804247) is 3-[4-(5-ethenyl-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid.

What is the SMILES notation for 3-[4-(5-ethenyl-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid?

The canonical SMILES for 3-[4-(5-ethenyl-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid is C=Cc1cncc(-c2c(CCC(=O)O)c(COC)nn3c(CC)ccc23)c1.

What is the InChIKey of 3-[4-(5-ethenyl-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid?

The InChIKey is MXOQYGCWLGPTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-4-14-10-15(12-22-11-14)21-17(7-9-20(25)26)18(13-27-3)23-24-16(5-2)6-8-19(21)24/h4,6,8,10-12H,1,5,7,9,13H2,2-3H3,(H,25,26).

What are the key properties of 3-[4-(5-ethenyl-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid?

3-[4-(5-ethenyl-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid has a molecular weight of 365.43 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(5-ethenyl-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid is sourced from PubChem (CID 68804247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).