ethyl 6-[4-[(2-bromoacetyl)amino]phenyl]-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate

C24H23BrN4O5 — CID 58618147

About ethyl 6-[4-[(2-bromoacetyl)amino]phenyl]-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate

ethyl 6-[4-[(2-bromoacetyl)amino]phenyl]-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate (PubChem CID 58618147) has the molecular formula C24H23BrN4O5 and a molecular weight of 527.38 g/mol. Its IUPAC name is ethyl 6-[4-[(2-bromoacetyl)amino]phenyl]-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[4-[(2-bromoacetyl)amino]phenyl]-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate
• PubChem CID: 58618147
• Molecular Formula: C24H23BrN4O5
• Molecular Weight: 527.38 g/mol
• Exact Mass: 526.09
• IUPAC Name: ethyl 6-[4-[(2-bromoacetyl)amino]phenyl]-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate
• SMILES: CCOC(=O)c1nn(-c2ccc(OC)cc2)c2c1CCN(c1ccc(NC(=O)CBr)cc1)C2=O
• InChI: InChI=1S/C24H23BrN4O5/c1-3-34-24(32)21-19-12-13-28(16-6-4-15(5-7-16)26-20(30)14-25)23(31)22(19)29(27-21)17-8-10-18(33-2)11-9-17/h4-11H,3,12-14H2,1-2H3,(H,26,30)
• InChIKey: GYENPCVPPMJHLN-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 102.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.38
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 6-[4-[(2-bromoacetyl)amino]phenyl]-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate (CID 58618147) is ethyl 6-[4-[(2-bromoacetyl)amino]phenyl]-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate.

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

The canonical SMILES for ethyl 6-[4-[(2-bromoacetyl)amino]phenyl]-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate is CCOC(=O)c1nn(-c2ccc(OC)cc2)c2c1CCN(c1ccc(NC(=O)CBr)cc1)C2=O.

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

The InChIKey is GYENPCVPPMJHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrN4O5/c1-3-34-24(32)21-19-12-13-28(16-6-4-15(5-7-16)26-20(30)14-25)23(31)22(19)29(27-21)17-8-10-18(33-2)11-9-17/h4-11H,3,12-14H2,1-2H3,(H,26,30).

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

ethyl 6-[4-[(2-bromoacetyl)amino]phenyl]-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate has a molecular weight of 527.38 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[4-[(2-bromoacetyl)amino]phenyl]-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate is sourced from PubChem (CID 58618147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).