6-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]-4,5-dihydropyridazin-3-one

C22H26N6O5 — CID 71823876

About 6-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]-4,5-dihydropyridazin-3-one

6-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]-4,5-dihydropyridazin-3-one (PubChem CID 71823876) has the molecular formula C22H26N6O5 and a molecular weight of 454.49 g/mol. Its IUPAC name is 6-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]-4,5-dihydropyridazin-3-one.

Molecular Properties

• Compound Name: 6-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]-4,5-dihydropyridazin-3-one
• PubChem CID: 71823876
• Molecular Formula: C22H26N6O5
• Molecular Weight: 454.49 g/mol
• Exact Mass: 454.20
• IUPAC Name: 6-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]-4,5-dihydropyridazin-3-one
• SMILES: CC(C)N1CCN(C(=O)CN2N=C(c3nc(-c4ccc5c(c4)OCO5)no3)CCC2=O)CC1
• InChI: InChI=1S/C22H26N6O5/c1-14(2)26-7-9-27(10-8-26)20(30)12-28-19(29)6-4-16(24-28)22-23-21(25-33-22)15-3-5-17-18(11-15)32-13-31-17/h3,5,11,14H,4,6-10,12-13H2,1-2H3
• InChIKey: HGMPDCNPESRFGQ-UHFFFAOYSA-N
• XLogP: 1.34
• TPSA: 113.60 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.49
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]-4,5-dihydropyridazin-3-one?

The IUPAC name of 6-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]-4,5-dihydropyridazin-3-one (CID 71823876) is 6-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]-4,5-dihydropyridazin-3-one.

What is the SMILES notation for 6-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]-4,5-dihydropyridazin-3-one?

The canonical SMILES for 6-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]-4,5-dihydropyridazin-3-one is CC(C)N1CCN(C(=O)CN2N=C(c3nc(-c4ccc5c(c4)OCO5)no3)CCC2=O)CC1.

What is the InChIKey of 6-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]-4,5-dihydropyridazin-3-one?

The InChIKey is HGMPDCNPESRFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O5/c1-14(2)26-7-9-27(10-8-26)20(30)12-28-19(29)6-4-16(24-28)22-23-21(25-33-22)15-3-5-17-18(11-15)32-13-31-17/h3,5,11,14H,4,6-10,12-13H2,1-2H3.

What are the key properties of 6-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]-4,5-dihydropyridazin-3-one?

6-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]-4,5-dihydropyridazin-3-one has a molecular weight of 454.49 g/mol, XLogP of 1.34, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]-4,5-dihydropyridazin-3-one is sourced from PubChem (CID 71823876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).