3-[4-(3-chlorophenyl)-7-ethyl-2-(pyrazin-2-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid

C24H23ClN4O3 — CID 69148412

About 3-[4-(3-chlorophenyl)-7-ethyl-2-(pyrazin-2-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid

3-[4-(3-chlorophenyl)-7-ethyl-2-(pyrazin-2-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid (PubChem CID 69148412) has the molecular formula C24H23ClN4O3 and a molecular weight of 450.93 g/mol. Its IUPAC name is 3-[4-(3-chlorophenyl)-7-ethyl-2-(pyrazin-2-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-(3-chlorophenyl)-7-ethyl-2-(pyrazin-2-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid
• PubChem CID: 69148412
• Molecular Formula: C24H23ClN4O3
• Molecular Weight: 450.93 g/mol
• Exact Mass: 450.15
• IUPAC Name: 3-[4-(3-chlorophenyl)-7-ethyl-2-(pyrazin-2-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid
• SMILES: CCc1ccc2c(-c3cccc(Cl)c3)c(CCC(=O)O)c(COCc3cnccn3)nn12
• InChI: InChI=1S/C24H23ClN4O3/c1-2-19-6-8-22-24(16-4-3-5-17(25)12-16)20(7-9-23(30)31)21(28-29(19)22)15-32-14-18-13-26-10-11-27-18/h3-6,8,10-13H,2,7,9,14-15H2,1H3,(H,30,31)
• InChIKey: DJAOQLCTUOJLOL-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 89.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.93
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-chlorophenyl)-7-ethyl-2-(pyrazin-2-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid?

The IUPAC name of 3-[4-(3-chlorophenyl)-7-ethyl-2-(pyrazin-2-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid (CID 69148412) is 3-[4-(3-chlorophenyl)-7-ethyl-2-(pyrazin-2-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid.

What is the SMILES notation for 3-[4-(3-chlorophenyl)-7-ethyl-2-(pyrazin-2-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid?

The canonical SMILES for 3-[4-(3-chlorophenyl)-7-ethyl-2-(pyrazin-2-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid is CCc1ccc2c(-c3cccc(Cl)c3)c(CCC(=O)O)c(COCc3cnccn3)nn12.

What is the InChIKey of 3-[4-(3-chlorophenyl)-7-ethyl-2-(pyrazin-2-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid?

The InChIKey is DJAOQLCTUOJLOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O3/c1-2-19-6-8-22-24(16-4-3-5-17(25)12-16)20(7-9-23(30)31)21(28-29(19)22)15-32-14-18-13-26-10-11-27-18/h3-6,8,10-13H,2,7,9,14-15H2,1H3,(H,30,31).

What are the key properties of 3-[4-(3-chlorophenyl)-7-ethyl-2-(pyrazin-2-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid?

3-[4-(3-chlorophenyl)-7-ethyl-2-(pyrazin-2-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid has a molecular weight of 450.93 g/mol, XLogP of 4.74, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(3-chlorophenyl)-7-ethyl-2-(pyrazin-2-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid is sourced from PubChem (CID 69148412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).