ethyl 6-hexa-2,4-dien-3-yl-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate

C22H25N3O4 — CID 123156508

About ethyl 6-hexa-2,4-dien-3-yl-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate

ethyl 6-hexa-2,4-dien-3-yl-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate (PubChem CID 123156508) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is ethyl 6-hexa-2,4-dien-3-yl-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-hexa-2,4-dien-3-yl-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate
• PubChem CID: 123156508
• Molecular Formula: C22H25N3O4
• Molecular Weight: 395.46 g/mol
• Exact Mass: 395.18
• IUPAC Name: ethyl 6-hexa-2,4-dien-3-yl-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate
• SMILES: CC=CC(=CC)N1CCc2c(C(=O)OCC)nn(-c3ccc(OC)cc3)c2C1=O
• InChI: InChI=1S/C22H25N3O4/c1-5-8-15(6-2)24-14-13-18-19(22(27)29-7-3)23-25(20(18)21(24)26)16-9-11-17(28-4)12-10-16/h5-6,8-12H,7,13-14H2,1-4H3
• InChIKey: HIHMYVAMCHYBPQ-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 73.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.46
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 6-hexa-2,4-dien-3-yl-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate?

The IUPAC name of ethyl 6-hexa-2,4-dien-3-yl-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate (CID 123156508) is ethyl 6-hexa-2,4-dien-3-yl-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate.

What is the SMILES notation for ethyl 6-hexa-2,4-dien-3-yl-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate?

The canonical SMILES for ethyl 6-hexa-2,4-dien-3-yl-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate is CC=CC(=CC)N1CCc2c(C(=O)OCC)nn(-c3ccc(OC)cc3)c2C1=O.

What is the InChIKey of ethyl 6-hexa-2,4-dien-3-yl-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate?

The InChIKey is HIHMYVAMCHYBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-5-8-15(6-2)24-14-13-18-19(22(27)29-7-3)23-25(20(18)21(24)26)16-9-11-17(28-4)12-10-16/h5-6,8-12H,7,13-14H2,1-4H3.

What are the key properties of ethyl 6-hexa-2,4-dien-3-yl-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate?

ethyl 6-hexa-2,4-dien-3-yl-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate has a molecular weight of 395.46 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-hexa-2,4-dien-3-yl-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate is sourced from PubChem (CID 123156508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).