1-(3-bromophenyl)-4-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]piperazine-1-carbonyl]pyrrolidin-2-one

C24H30BrN7O2 — CID 122336448

About 1-(3-bromophenyl)-4-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]piperazine-1-carbonyl]pyrrolidin-2-one

1-(3-bromophenyl)-4-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]piperazine-1-carbonyl]pyrrolidin-2-one (PubChem CID 122336448) has the molecular formula C24H30BrN7O2 and a molecular weight of 528.46 g/mol. Its IUPAC name is 1-(3-bromophenyl)-4-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]piperazine-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-(3-bromophenyl)-4-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]piperazine-1-carbonyl]pyrrolidin-2-one
• PubChem CID: 122336448
• Molecular Formula: C24H30BrN7O2
• Molecular Weight: 528.46 g/mol
• Exact Mass: 527.16
• IUPAC Name: 1-(3-bromophenyl)-4-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]piperazine-1-carbonyl]pyrrolidin-2-one
• SMILES: CN1CCN(c2ccc(N3CCN(C(=O)C4CC(=O)N(c5cccc(Br)c5)C4)CC3)nn2)CC1
• InChI: InChI=1S/C24H30BrN7O2/c1-28-7-9-29(10-8-28)21-5-6-22(27-26-21)30-11-13-31(14-12-30)24(34)18-15-23(33)32(17-18)20-4-2-3-19(25)16-20/h2-6,16,18H,7-15,17H2,1H3
• InChIKey: YMBJPZHFWAUQOU-UHFFFAOYSA-N
• XLogP: 1.69
• TPSA: 76.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.46
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-4-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]piperazine-1-carbonyl]pyrrolidin-2-one?

The IUPAC name of 1-(3-bromophenyl)-4-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]piperazine-1-carbonyl]pyrrolidin-2-one (CID 122336448) is 1-(3-bromophenyl)-4-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]piperazine-1-carbonyl]pyrrolidin-2-one.

What is the SMILES notation for 1-(3-bromophenyl)-4-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]piperazine-1-carbonyl]pyrrolidin-2-one?

The canonical SMILES for 1-(3-bromophenyl)-4-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]piperazine-1-carbonyl]pyrrolidin-2-one is CN1CCN(c2ccc(N3CCN(C(=O)C4CC(=O)N(c5cccc(Br)c5)C4)CC3)nn2)CC1.

What is the InChIKey of 1-(3-bromophenyl)-4-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]piperazine-1-carbonyl]pyrrolidin-2-one?

The InChIKey is YMBJPZHFWAUQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BrN7O2/c1-28-7-9-29(10-8-28)21-5-6-22(27-26-21)30-11-13-31(14-12-30)24(34)18-15-23(33)32(17-18)20-4-2-3-19(25)16-20/h2-6,16,18H,7-15,17H2,1H3.

What are the key properties of 1-(3-bromophenyl)-4-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]piperazine-1-carbonyl]pyrrolidin-2-one?

1-(3-bromophenyl)-4-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]piperazine-1-carbonyl]pyrrolidin-2-one has a molecular weight of 528.46 g/mol, XLogP of 1.69, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-bromophenyl)-4-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]piperazine-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 122336448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).