ethyl 6-[4-(5-bromopentanoylamino)phenyl]-1-(4-methoxycyclohexa-1,3-dien-1-yl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate

C27H31BrN4O5 — CID 90169005

About ethyl 6-[4-(5-bromopentanoylamino)phenyl]-1-(4-methoxycyclohexa-1,3-dien-1-yl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate

ethyl 6-[4-(5-bromopentanoylamino)phenyl]-1-(4-methoxycyclohexa-1,3-dien-1-yl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate (PubChem CID 90169005) has the molecular formula C27H31BrN4O5 and a molecular weight of 571.47 g/mol. Its IUPAC name is ethyl 6-[4-(5-bromopentanoylamino)phenyl]-1-(4-methoxycyclohexa-1,3-dien-1-yl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[4-(5-bromopentanoylamino)phenyl]-1-(4-methoxycyclohexa-1,3-dien-1-yl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate
• PubChem CID: 90169005
• Molecular Formula: C27H31BrN4O5
• Molecular Weight: 571.47 g/mol
• Exact Mass: 570.15
• IUPAC Name: ethyl 6-[4-(5-bromopentanoylamino)phenyl]-1-(4-methoxycyclohexa-1,3-dien-1-yl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate
• SMILES: CCOC(=O)c1nn(C2=CC=C(OC)CC2)c2c1CCN(c1ccc(NC(=O)CCCCBr)cc1)C2=O
• InChI: InChI=1S/C27H31BrN4O5/c1-3-37-27(35)24-22-15-17-31(19-9-7-18(8-10-19)29-23(33)6-4-5-16-28)26(34)25(22)32(30-24)20-11-13-21(36-2)14-12-20/h7-11,13H,3-6,12,14-17H2,1-2H3,(H,29,33)
• InChIKey: UGCURFHNNPBDCJ-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 102.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.47
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 ethyl 6-[4-(5-bromopentanoylamino)phenyl]-1-(4-methoxycyclohexa-1,3-dien-1-yl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate?

The IUPAC name of ethyl 6-[4-(5-bromopentanoylamino)phenyl]-1-(4-methoxycyclohexa-1,3-dien-1-yl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate (CID 90169005) is ethyl 6-[4-(5-bromopentanoylamino)phenyl]-1-(4-methoxycyclohexa-1,3-dien-1-yl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate.

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

The canonical SMILES for ethyl 6-[4-(5-bromopentanoylamino)phenyl]-1-(4-methoxycyclohexa-1,3-dien-1-yl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate is CCOC(=O)c1nn(C2=CC=C(OC)CC2)c2c1CCN(c1ccc(NC(=O)CCCCBr)cc1)C2=O.

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

The InChIKey is UGCURFHNNPBDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31BrN4O5/c1-3-37-27(35)24-22-15-17-31(19-9-7-18(8-10-19)29-23(33)6-4-5-16-28)26(34)25(22)32(30-24)20-11-13-21(36-2)14-12-20/h7-11,13H,3-6,12,14-17H2,1-2H3,(H,29,33).

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

ethyl 6-[4-(5-bromopentanoylamino)phenyl]-1-(4-methoxycyclohexa-1,3-dien-1-yl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate has a molecular weight of 571.47 g/mol, XLogP of 4.93, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[4-(5-bromopentanoylamino)phenyl]-1-(4-methoxycyclohexa-1,3-dien-1-yl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate is sourced from PubChem (CID 90169005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).