methyl 6-[4-(5-bromopentanoylamino)piperidin-1-yl]-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate

C25H32BrN5O5 — CID 126713479

About methyl 6-[4-(5-bromopentanoylamino)piperidin-1-yl]-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate

methyl 6-[4-(5-bromopentanoylamino)piperidin-1-yl]-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate (PubChem CID 126713479) has the molecular formula C25H32BrN5O5 and a molecular weight of 562.47 g/mol. Its IUPAC name is methyl 6-[4-(5-bromopentanoylamino)piperidin-1-yl]-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[4-(5-bromopentanoylamino)piperidin-1-yl]-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate
• PubChem CID: 126713479
• Molecular Formula: C25H32BrN5O5
• Molecular Weight: 562.47 g/mol
• Exact Mass: 561.16
• IUPAC Name: methyl 6-[4-(5-bromopentanoylamino)piperidin-1-yl]-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate
• SMILES: COC(=O)c1nn(-c2ccc(OC)cc2)c2c1CCN(N1CCC(NC(=O)CCCCBr)CC1)C2=O
• InChI: InChI=1S/C25H32BrN5O5/c1-35-19-8-6-18(7-9-19)31-23-20(22(28-31)25(34)36-2)12-16-30(24(23)33)29-14-10-17(11-15-29)27-21(32)5-3-4-13-26/h6-9,17H,3-5,10-16H2,1-2H3,(H,27,32)
• InChIKey: FPNDVXMNNQBWEG-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 106.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.47
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-(5-bromopentanoylamino)piperidin-1-yl]-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate?

The IUPAC name of methyl 6-[4-(5-bromopentanoylamino)piperidin-1-yl]-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate (CID 126713479) is methyl 6-[4-(5-bromopentanoylamino)piperidin-1-yl]-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate.

What is the SMILES notation for methyl 6-[4-(5-bromopentanoylamino)piperidin-1-yl]-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate?

The canonical SMILES for methyl 6-[4-(5-bromopentanoylamino)piperidin-1-yl]-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate is COC(=O)c1nn(-c2ccc(OC)cc2)c2c1CCN(N1CCC(NC(=O)CCCCBr)CC1)C2=O.

What is the InChIKey of methyl 6-[4-(5-bromopentanoylamino)piperidin-1-yl]-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate?

The InChIKey is FPNDVXMNNQBWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32BrN5O5/c1-35-19-8-6-18(7-9-19)31-23-20(22(28-31)25(34)36-2)12-16-30(24(23)33)29-14-10-17(11-15-29)27-21(32)5-3-4-13-26/h6-9,17H,3-5,10-16H2,1-2H3,(H,27,32).

What are the key properties of methyl 6-[4-(5-bromopentanoylamino)piperidin-1-yl]-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate?

methyl 6-[4-(5-bromopentanoylamino)piperidin-1-yl]-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate has a molecular weight of 562.47 g/mol, XLogP of 2.73, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[4-(5-bromopentanoylamino)piperidin-1-yl]-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate is sourced from PubChem (CID 126713479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).