5-[7-ethyl-2-methyl-4-[3-(1,3-oxazol-5-yl)phenyl]pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid

C24H25N3O3 — CID 69308836

About 5-[7-ethyl-2-methyl-4-[3-(1,3-oxazol-5-yl)phenyl]pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid

5-[7-ethyl-2-methyl-4-[3-(1,3-oxazol-5-yl)phenyl]pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid (PubChem CID 69308836) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is 5-[7-ethyl-2-methyl-4-[3-(1,3-oxazol-5-yl)phenyl]pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid.

Molecular Properties

• Compound Name: 5-[7-ethyl-2-methyl-4-[3-(1,3-oxazol-5-yl)phenyl]pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid
• PubChem CID: 69308836
• Molecular Formula: C24H25N3O3
• Molecular Weight: 403.48 g/mol
• Exact Mass: 403.19
• IUPAC Name: 5-[7-ethyl-2-methyl-4-[3-(1,3-oxazol-5-yl)phenyl]pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid
• SMILES: CCc1ccc2c(-c3cccc(-c4cnco4)c3)c(CCCCC(=O)O)c(C)nn12
• InChI: InChI=1S/C24H25N3O3/c1-3-19-11-12-21-24(18-8-6-7-17(13-18)22-14-25-15-30-22)20(16(2)26-27(19)21)9-4-5-10-23(28)29/h6-8,11-15H,3-5,9-10H2,1-2H3,(H,28,29)
• InChIKey: KSCQCNGXSXWPMU-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 80.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.48
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[7-ethyl-2-methyl-4-[3-(1,3-oxazol-5-yl)phenyl]pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid?

The IUPAC name of 5-[7-ethyl-2-methyl-4-[3-(1,3-oxazol-5-yl)phenyl]pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid (CID 69308836) is 5-[7-ethyl-2-methyl-4-[3-(1,3-oxazol-5-yl)phenyl]pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid.

What is the SMILES notation for 5-[7-ethyl-2-methyl-4-[3-(1,3-oxazol-5-yl)phenyl]pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid?

The canonical SMILES for 5-[7-ethyl-2-methyl-4-[3-(1,3-oxazol-5-yl)phenyl]pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid is CCc1ccc2c(-c3cccc(-c4cnco4)c3)c(CCCCC(=O)O)c(C)nn12.

What is the InChIKey of 5-[7-ethyl-2-methyl-4-[3-(1,3-oxazol-5-yl)phenyl]pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid?

The InChIKey is KSCQCNGXSXWPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3/c1-3-19-11-12-21-24(18-8-6-7-17(13-18)22-14-25-15-30-22)20(16(2)26-27(19)21)9-4-5-10-23(28)29/h6-8,11-15H,3-5,9-10H2,1-2H3,(H,28,29).

What are the key properties of 5-[7-ethyl-2-methyl-4-[3-(1,3-oxazol-5-yl)phenyl]pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid?

5-[7-ethyl-2-methyl-4-[3-(1,3-oxazol-5-yl)phenyl]pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid has a molecular weight of 403.48 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[7-ethyl-2-methyl-4-[3-(1,3-oxazol-5-yl)phenyl]pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid is sourced from PubChem (CID 69308836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).