1-(3-methoxyphenyl)-4-[4-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperazine-1-carbonyl]pyrrolidin-2-one

C22H24N8O3 — CID 121146028

About 1-(3-methoxyphenyl)-4-[4-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperazine-1-carbonyl]pyrrolidin-2-one

1-(3-methoxyphenyl)-4-[4-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperazine-1-carbonyl]pyrrolidin-2-one (PubChem CID 121146028) has the molecular formula C22H24N8O3 and a molecular weight of 448.49 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-4-[4-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperazine-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-(3-methoxyphenyl)-4-[4-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperazine-1-carbonyl]pyrrolidin-2-one
• PubChem CID: 121146028
• Molecular Formula: C22H24N8O3
• Molecular Weight: 448.49 g/mol
• Exact Mass: 448.20
• IUPAC Name: 1-(3-methoxyphenyl)-4-[4-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperazine-1-carbonyl]pyrrolidin-2-one
• SMILES: COc1cccc(N2CC(C(=O)N3CCN(c4ccc(-n5cncn5)nn4)CC3)CC2=O)c1
• InChI: InChI=1S/C22H24N8O3/c1-33-18-4-2-3-17(12-18)29-13-16(11-21(29)31)22(32)28-9-7-27(8-10-28)19-5-6-20(26-25-19)30-15-23-14-24-30/h2-6,12,14-16H,7-11,13H2,1H3
• InChIKey: HVFXVADBJNYQIO-UHFFFAOYSA-N
• XLogP: 0.77
• TPSA: 109.58 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.49
LogP ≤ 5	0.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-(3-methoxyphenyl)-4-[4-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperazine-1-carbonyl]pyrrolidin-2-one (CID 121146028) is 1-(3-methoxyphenyl)-4-[4-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperazine-1-carbonyl]pyrrolidin-2-one.

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

The canonical SMILES for 1-(3-methoxyphenyl)-4-[4-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperazine-1-carbonyl]pyrrolidin-2-one is COc1cccc(N2CC(C(=O)N3CCN(c4ccc(-n5cncn5)nn4)CC3)CC2=O)c1.

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

The InChIKey is HVFXVADBJNYQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N8O3/c1-33-18-4-2-3-17(12-18)29-13-16(11-21(29)31)22(32)28-9-7-27(8-10-28)19-5-6-20(26-25-19)30-15-23-14-24-30/h2-6,12,14-16H,7-11,13H2,1H3.

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

1-(3-methoxyphenyl)-4-[4-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperazine-1-carbonyl]pyrrolidin-2-one has a molecular weight of 448.49 g/mol, XLogP of 0.77, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-methoxyphenyl)-4-[4-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperazine-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 121146028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).