2-[5-(4-acetylpiperazin-1-yl)-2-nitrophenyl]-4-[ethyl(methyl)amino]-6-(3-methoxyphenyl)pyridazin-3-one

C26H30N6O5 — CID 69162237

About 2-[5-(4-acetylpiperazin-1-yl)-2-nitrophenyl]-4-[ethyl(methyl)amino]-6-(3-methoxyphenyl)pyridazin-3-one

2-[5-(4-acetylpiperazin-1-yl)-2-nitrophenyl]-4-[ethyl(methyl)amino]-6-(3-methoxyphenyl)pyridazin-3-one (PubChem CID 69162237) has the molecular formula C26H30N6O5 and a molecular weight of 506.56 g/mol. Its IUPAC name is 2-[5-(4-acetylpiperazin-1-yl)-2-nitrophenyl]-4-[ethyl(methyl)amino]-6-(3-methoxyphenyl)pyridazin-3-one.

Molecular Properties

• Compound Name: 2-[5-(4-acetylpiperazin-1-yl)-2-nitrophenyl]-4-[ethyl(methyl)amino]-6-(3-methoxyphenyl)pyridazin-3-one
• PubChem CID: 69162237
• Molecular Formula: C26H30N6O5
• Molecular Weight: 506.56 g/mol
• Exact Mass: 506.23
• IUPAC Name: 2-[5-(4-acetylpiperazin-1-yl)-2-nitrophenyl]-4-[ethyl(methyl)amino]-6-(3-methoxyphenyl)pyridazin-3-one
• SMILES: CCN(C)c1cc(-c2cccc(OC)c2)nn(-c2cc(N3CCN(C(C)=O)CC3)ccc2[N+](=O)[O-])c1=O
• InChI: InChI=1S/C26H30N6O5/c1-5-28(3)25-17-22(19-7-6-8-21(15-19)37-4)27-31(26(25)34)24-16-20(9-10-23(24)32(35)36)30-13-11-29(12-14-30)18(2)33/h6-10,15-17H,5,11-14H2,1-4H3
• InChIKey: PTUMPAVVVFCOKP-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 114.05 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.56
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-acetylpiperazin-1-yl)-2-nitrophenyl]-4-[ethyl(methyl)amino]-6-(3-methoxyphenyl)pyridazin-3-one?

The IUPAC name of 2-[5-(4-acetylpiperazin-1-yl)-2-nitrophenyl]-4-[ethyl(methyl)amino]-6-(3-methoxyphenyl)pyridazin-3-one (CID 69162237) is 2-[5-(4-acetylpiperazin-1-yl)-2-nitrophenyl]-4-[ethyl(methyl)amino]-6-(3-methoxyphenyl)pyridazin-3-one.

What is the SMILES notation for 2-[5-(4-acetylpiperazin-1-yl)-2-nitrophenyl]-4-[ethyl(methyl)amino]-6-(3-methoxyphenyl)pyridazin-3-one?

The canonical SMILES for 2-[5-(4-acetylpiperazin-1-yl)-2-nitrophenyl]-4-[ethyl(methyl)amino]-6-(3-methoxyphenyl)pyridazin-3-one is CCN(C)c1cc(-c2cccc(OC)c2)nn(-c2cc(N3CCN(C(C)=O)CC3)ccc2[N+](=O)[O-])c1=O.

What is the InChIKey of 2-[5-(4-acetylpiperazin-1-yl)-2-nitrophenyl]-4-[ethyl(methyl)amino]-6-(3-methoxyphenyl)pyridazin-3-one?

The InChIKey is PTUMPAVVVFCOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O5/c1-5-28(3)25-17-22(19-7-6-8-21(15-19)37-4)27-31(26(25)34)24-16-20(9-10-23(24)32(35)36)30-13-11-29(12-14-30)18(2)33/h6-10,15-17H,5,11-14H2,1-4H3.

What are the key properties of 2-[5-(4-acetylpiperazin-1-yl)-2-nitrophenyl]-4-[ethyl(methyl)amino]-6-(3-methoxyphenyl)pyridazin-3-one?

2-[5-(4-acetylpiperazin-1-yl)-2-nitrophenyl]-4-[ethyl(methyl)amino]-6-(3-methoxyphenyl)pyridazin-3-one has a molecular weight of 506.56 g/mol, XLogP of 2.94, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(4-acetylpiperazin-1-yl)-2-nitrophenyl]-4-[ethyl(methyl)amino]-6-(3-methoxyphenyl)pyridazin-3-one is sourced from PubChem (CID 69162237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).