ethyl 5-[2-benzyl-4-(2-chloro-4-pyridinyl)-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]pentanoate

C28H30ClN3O2 — CID 87778969

About ethyl 5-[2-benzyl-4-(2-chloro-4-pyridinyl)-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]pentanoate

ethyl 5-[2-benzyl-4-(2-chloro-4-pyridinyl)-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]pentanoate (PubChem CID 87778969) has the molecular formula C28H30ClN3O2 and a molecular weight of 476.02 g/mol. Its IUPAC name is ethyl 5-[2-benzyl-4-(2-chloro-4-pyridinyl)-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]pentanoate.

Molecular Properties

• Compound Name: ethyl 5-[2-benzyl-4-(2-chloro-4-pyridinyl)-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]pentanoate
• PubChem CID: 87778969
• Molecular Formula: C28H30ClN3O2
• Molecular Weight: 476.02 g/mol
• Exact Mass: 475.20
• IUPAC Name: ethyl 5-[2-benzyl-4-(2-chloro-4-pyridinyl)-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]pentanoate
• SMILES: CCOC(=O)CCCCc1c(Cc2ccccc2)nn2c(CC)ccc2c1-c1ccnc(Cl)c1
• InChI: InChI=1S/C28H30ClN3O2/c1-3-22-14-15-25-28(21-16-17-30-26(29)19-21)23(12-8-9-13-27(33)34-4-2)24(31-32(22)25)18-20-10-6-5-7-11-20/h5-7,10-11,14-17,19H,3-4,8-9,12-13,18H2,1-2H3
• InChIKey: FQIUJGMOACAJNN-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 56.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.02
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-benzyl-4-(2-chloro-4-pyridinyl)-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]pentanoate?

The IUPAC name of ethyl 5-[2-benzyl-4-(2-chloro-4-pyridinyl)-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]pentanoate (CID 87778969) is ethyl 5-[2-benzyl-4-(2-chloro-4-pyridinyl)-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]pentanoate.

What is the SMILES notation for ethyl 5-[2-benzyl-4-(2-chloro-4-pyridinyl)-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]pentanoate?

The canonical SMILES for ethyl 5-[2-benzyl-4-(2-chloro-4-pyridinyl)-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]pentanoate is CCOC(=O)CCCCc1c(Cc2ccccc2)nn2c(CC)ccc2c1-c1ccnc(Cl)c1.

What is the InChIKey of ethyl 5-[2-benzyl-4-(2-chloro-4-pyridinyl)-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]pentanoate?

The InChIKey is FQIUJGMOACAJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN3O2/c1-3-22-14-15-25-28(21-16-17-30-26(29)19-21)23(12-8-9-13-27(33)34-4-2)24(31-32(22)25)18-20-10-6-5-7-11-20/h5-7,10-11,14-17,19H,3-4,8-9,12-13,18H2,1-2H3.

What are the key properties of ethyl 5-[2-benzyl-4-(2-chloro-4-pyridinyl)-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]pentanoate?

ethyl 5-[2-benzyl-4-(2-chloro-4-pyridinyl)-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]pentanoate has a molecular weight of 476.02 g/mol, XLogP of 6.48, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[2-benzyl-4-(2-chloro-4-pyridinyl)-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]pentanoate is sourced from PubChem (CID 87778969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).