4-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazine-1-carbonyl]-1-(4-chlorophenyl)pyrrolidin-2-one

C26H24ClN5O4 — CID 121059919

About 4-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazine-1-carbonyl]-1-(4-chlorophenyl)pyrrolidin-2-one

4-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazine-1-carbonyl]-1-(4-chlorophenyl)pyrrolidin-2-one (PubChem CID 121059919) has the molecular formula C26H24ClN5O4 and a molecular weight of 505.96 g/mol. Its IUPAC name is 4-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazine-1-carbonyl]-1-(4-chlorophenyl)pyrrolidin-2-one.

Molecular Properties

• Compound Name: 4-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazine-1-carbonyl]-1-(4-chlorophenyl)pyrrolidin-2-one
• PubChem CID: 121059919
• Molecular Formula: C26H24ClN5O4
• Molecular Weight: 505.96 g/mol
• Exact Mass: 505.15
• IUPAC Name: 4-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazine-1-carbonyl]-1-(4-chlorophenyl)pyrrolidin-2-one
• SMILES: O=C(C1CC(=O)N(c2ccc(Cl)cc2)C1)N1CCN(c2ccc(-c3ccc4c(c3)OCO4)nn2)CC1
• InChI: InChI=1S/C26H24ClN5O4/c27-19-2-4-20(5-3-19)32-15-18(14-25(32)33)26(34)31-11-9-30(10-12-31)24-8-6-21(28-29-24)17-1-7-22-23(13-17)36-16-35-22/h1-8,13,18H,9-12,14-16H2
• InChIKey: BBASSMBWYFQXFM-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 88.10 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.96
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazine-1-carbonyl]-1-(4-chlorophenyl)pyrrolidin-2-one?

The IUPAC name of 4-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazine-1-carbonyl]-1-(4-chlorophenyl)pyrrolidin-2-one (CID 121059919) is 4-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazine-1-carbonyl]-1-(4-chlorophenyl)pyrrolidin-2-one.

What is the SMILES notation for 4-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazine-1-carbonyl]-1-(4-chlorophenyl)pyrrolidin-2-one?

The canonical SMILES for 4-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazine-1-carbonyl]-1-(4-chlorophenyl)pyrrolidin-2-one is O=C(C1CC(=O)N(c2ccc(Cl)cc2)C1)N1CCN(c2ccc(-c3ccc4c(c3)OCO4)nn2)CC1.

What is the InChIKey of 4-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazine-1-carbonyl]-1-(4-chlorophenyl)pyrrolidin-2-one?

The InChIKey is BBASSMBWYFQXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN5O4/c27-19-2-4-20(5-3-19)32-15-18(14-25(32)33)26(34)31-11-9-30(10-12-31)24-8-6-21(28-29-24)17-1-7-22-23(13-17)36-16-35-22/h1-8,13,18H,9-12,14-16H2.

What are the key properties of 4-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazine-1-carbonyl]-1-(4-chlorophenyl)pyrrolidin-2-one?

4-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazine-1-carbonyl]-1-(4-chlorophenyl)pyrrolidin-2-one has a molecular weight of 505.96 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazine-1-carbonyl]-1-(4-chlorophenyl)pyrrolidin-2-one is sourced from PubChem (CID 121059919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).