ethyl 8-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]octanoate

C27H30N4O3 — CID 67747014

About ethyl 8-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]octanoate

ethyl 8-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]octanoate (PubChem CID 67747014) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is ethyl 8-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]octanoate.

Molecular Properties

• Compound Name: ethyl 8-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]octanoate
• PubChem CID: 67747014
• Molecular Formula: C27H30N4O3
• Molecular Weight: 458.56 g/mol
• Exact Mass: 458.23
• IUPAC Name: ethyl 8-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]octanoate
• SMILES: CCOC(=O)CCCCCCCn1nc(-c2c(-c3ccccc3)nn3ccccc23)ccc1=O
• InChI: InChI=1S/C27H30N4O3/c1-2-34-25(33)16-9-4-3-5-11-20-31-24(32)18-17-22(28-31)26-23-15-10-12-19-30(23)29-27(26)21-13-7-6-8-14-21/h6-8,10,12-15,17-19H,2-5,9,11,16,20H2,1H3
• InChIKey: OIKXPHRJTTVODB-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 78.49 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.56
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 8-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]octanoate?

The IUPAC name of ethyl 8-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]octanoate (CID 67747014) is ethyl 8-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]octanoate.

What is the SMILES notation for ethyl 8-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]octanoate?

The canonical SMILES for ethyl 8-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]octanoate is CCOC(=O)CCCCCCCn1nc(-c2c(-c3ccccc3)nn3ccccc23)ccc1=O.

What is the InChIKey of ethyl 8-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]octanoate?

The InChIKey is OIKXPHRJTTVODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3/c1-2-34-25(33)16-9-4-3-5-11-20-31-24(32)18-17-22(28-31)26-23-15-10-12-19-30(23)29-27(26)21-13-7-6-8-14-21/h6-8,10,12-15,17-19H,2-5,9,11,16,20H2,1H3.

What are the key properties of ethyl 8-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]octanoate?

ethyl 8-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]octanoate has a molecular weight of 458.56 g/mol, XLogP of 5.13, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 8-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]octanoate is sourced from PubChem (CID 67747014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).