ethyl 4-[4-(2-chloro-4-pyridinyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]butanoate

C26H26ClN3O2 — CID 87581063

About ethyl 4-[4-(2-chloro-4-pyridinyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]butanoate

ethyl 4-[4-(2-chloro-4-pyridinyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]butanoate (PubChem CID 87581063) has the molecular formula C26H26ClN3O2 and a molecular weight of 447.97 g/mol. Its IUPAC name is ethyl 4-[4-(2-chloro-4-pyridinyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]butanoate.

Molecular Properties

• Compound Name: ethyl 4-[4-(2-chloro-4-pyridinyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]butanoate
• PubChem CID: 87581063
• Molecular Formula: C26H26ClN3O2
• Molecular Weight: 447.97 g/mol
• Exact Mass: 447.17
• IUPAC Name: ethyl 4-[4-(2-chloro-4-pyridinyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]butanoate
• SMILES: CCOC(=O)CCCc1c(-c2ccccc2)nn2c(CC)ccc2c1-c1ccnc(Cl)c1
• InChI: InChI=1S/C26H26ClN3O2/c1-3-20-13-14-22-25(19-15-16-28-23(27)17-19)21(11-8-12-24(31)32-4-2)26(29-30(20)22)18-9-6-5-7-10-18/h5-7,9-10,13-17H,3-4,8,11-12H2,1-2H3
• InChIKey: URSHXMDOTYKREG-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 56.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.97
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(2-chloro-4-pyridinyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]butanoate?

The IUPAC name of ethyl 4-[4-(2-chloro-4-pyridinyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]butanoate (CID 87581063) is ethyl 4-[4-(2-chloro-4-pyridinyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]butanoate.

What is the SMILES notation for ethyl 4-[4-(2-chloro-4-pyridinyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]butanoate?

The canonical SMILES for ethyl 4-[4-(2-chloro-4-pyridinyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]butanoate is CCOC(=O)CCCc1c(-c2ccccc2)nn2c(CC)ccc2c1-c1ccnc(Cl)c1.

What is the InChIKey of ethyl 4-[4-(2-chloro-4-pyridinyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]butanoate?

The InChIKey is URSHXMDOTYKREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O2/c1-3-20-13-14-22-25(19-15-16-28-23(27)17-19)21(11-8-12-24(31)32-4-2)26(29-30(20)22)18-9-6-5-7-10-18/h5-7,9-10,13-17H,3-4,8,11-12H2,1-2H3.

What are the key properties of ethyl 4-[4-(2-chloro-4-pyridinyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]butanoate?

ethyl 4-[4-(2-chloro-4-pyridinyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]butanoate has a molecular weight of 447.97 g/mol, XLogP of 6.16, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4-(2-chloro-4-pyridinyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]butanoate is sourced from PubChem (CID 87581063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).