ethyl 6-[3-chloro-4-(4-oxopentoxy)phenyl]-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate

C27H28ClN3O6 — CID 118929164

About ethyl 6-[3-chloro-4-(4-oxopentoxy)phenyl]-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate

ethyl 6-[3-chloro-4-(4-oxopentoxy)phenyl]-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate (PubChem CID 118929164) has the molecular formula C27H28ClN3O6 and a molecular weight of 525.99 g/mol. Its IUPAC name is ethyl 6-[3-chloro-4-(4-oxopentoxy)phenyl]-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[3-chloro-4-(4-oxopentoxy)phenyl]-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate
• PubChem CID: 118929164
• Molecular Formula: C27H28ClN3O6
• Molecular Weight: 525.99 g/mol
• Exact Mass: 525.17
• IUPAC Name: ethyl 6-[3-chloro-4-(4-oxopentoxy)phenyl]-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate
• SMILES: CCOC(=O)c1nn(-c2ccc(OC)cc2)c2c1CCN(c1ccc(OCCCC(C)=O)c(Cl)c1)C2=O
• InChI: InChI=1S/C27H28ClN3O6/c1-4-36-27(34)24-21-13-14-30(19-9-12-23(22(28)16-19)37-15-5-6-17(2)32)26(33)25(21)31(29-24)18-7-10-20(35-3)11-8-18/h7-12,16H,4-6,13-15H2,1-3H3
• InChIKey: NKOUGGSJXHTGAD-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 99.96 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.99
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[3-chloro-4-(4-oxopentoxy)phenyl]-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate?

The IUPAC name of ethyl 6-[3-chloro-4-(4-oxopentoxy)phenyl]-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate (CID 118929164) is ethyl 6-[3-chloro-4-(4-oxopentoxy)phenyl]-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate.

What is the SMILES notation for ethyl 6-[3-chloro-4-(4-oxopentoxy)phenyl]-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate?

The canonical SMILES for ethyl 6-[3-chloro-4-(4-oxopentoxy)phenyl]-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate is CCOC(=O)c1nn(-c2ccc(OC)cc2)c2c1CCN(c1ccc(OCCCC(C)=O)c(Cl)c1)C2=O.

What is the InChIKey of ethyl 6-[3-chloro-4-(4-oxopentoxy)phenyl]-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate?

The InChIKey is NKOUGGSJXHTGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O6/c1-4-36-27(34)24-21-13-14-30(19-9-12-23(22(28)16-19)37-15-5-6-17(2)32)26(33)25(21)31(29-24)18-7-10-20(35-3)11-8-18/h7-12,16H,4-6,13-15H2,1-3H3.

What are the key properties of ethyl 6-[3-chloro-4-(4-oxopentoxy)phenyl]-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate?

ethyl 6-[3-chloro-4-(4-oxopentoxy)phenyl]-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate has a molecular weight of 525.99 g/mol, XLogP of 4.66, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[3-chloro-4-(4-oxopentoxy)phenyl]-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate is sourced from PubChem (CID 118929164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).