2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]acetamide

C25H22BrN5O4 — CID 121051121

About 2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]acetamide

2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]acetamide (PubChem CID 121051121) has the molecular formula C25H22BrN5O4 and a molecular weight of 536.39 g/mol. Its IUPAC name is 2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]acetamide
• PubChem CID: 121051121
• Molecular Formula: C25H22BrN5O4
• Molecular Weight: 536.39 g/mol
• Exact Mass: 535.09
• IUPAC Name: 2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]acetamide
• SMILES: COc1ccc(-c2ccc(=O)n(CCNC(=O)Cn3nc(-c4ccc(Br)cc4)ccc3=O)n2)cc1
• InChI: InChI=1S/C25H22BrN5O4/c1-35-20-8-4-18(5-9-20)21-10-12-24(33)30(28-21)15-14-27-23(32)16-31-25(34)13-11-22(29-31)17-2-6-19(26)7-3-17/h2-13H,14-16H2,1H3,(H,27,32)
• InChIKey: NJOXBXSLQGXATL-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 108.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.39
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]acetamide?

The IUPAC name of 2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]acetamide (CID 121051121) is 2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]acetamide.

What is the SMILES notation for 2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]acetamide?

The canonical SMILES for 2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]acetamide is COc1ccc(-c2ccc(=O)n(CCNC(=O)Cn3nc(-c4ccc(Br)cc4)ccc3=O)n2)cc1.

What is the InChIKey of 2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]acetamide?

The InChIKey is NJOXBXSLQGXATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrN5O4/c1-35-20-8-4-18(5-9-20)21-10-12-24(33)30(28-21)15-14-27-23(32)16-31-25(34)13-11-22(29-31)17-2-6-19(26)7-3-17/h2-13H,14-16H2,1H3,(H,27,32).

What are the key properties of 2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]acetamide?

2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]acetamide has a molecular weight of 536.39 g/mol, XLogP of 2.72, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]acetamide is sourced from PubChem (CID 121051121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).