2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-N-pyridin-3-ylacetamide

C20H28N6O3S — CID 56724363

About 2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-N-pyridin-3-ylacetamide

2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-N-pyridin-3-ylacetamide (PubChem CID 56724363) has the molecular formula C20H28N6O3S and a molecular weight of 432.55 g/mol. Its IUPAC name is 2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-N-pyridin-3-ylacetamide.

Molecular Properties

• Compound Name: 2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-N-pyridin-3-ylacetamide
• PubChem CID: 56724363
• Molecular Formula: C20H28N6O3S
• Molecular Weight: 432.55 g/mol
• Exact Mass: 432.19
• IUPAC Name: 2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-N-pyridin-3-ylacetamide
• SMILES: Cc1nn(C2CCS(=O)(=O)C2)c(C)c1N1CCN(CC(=O)Nc2cccnc2)CC1
• InChI: InChI=1S/C20H28N6O3S/c1-15-20(16(2)26(23-15)18-5-11-30(28,29)14-18)25-9-7-24(8-10-25)13-19(27)22-17-4-3-6-21-12-17/h3-4,6,12,18H,5,7-11,13-14H2,1-2H3,(H,22,27)
• InChIKey: MRJVCDXXWGTJOY-UHFFFAOYSA-N
• XLogP: 1.02
• TPSA: 100.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.55
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-N-pyridin-3-ylacetamide?

The IUPAC name of 2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-N-pyridin-3-ylacetamide (CID 56724363) is 2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-N-pyridin-3-ylacetamide.

What is the SMILES notation for 2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-N-pyridin-3-ylacetamide?

The canonical SMILES for 2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-N-pyridin-3-ylacetamide is Cc1nn(C2CCS(=O)(=O)C2)c(C)c1N1CCN(CC(=O)Nc2cccnc2)CC1.

What is the InChIKey of 2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-N-pyridin-3-ylacetamide?

The InChIKey is MRJVCDXXWGTJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O3S/c1-15-20(16(2)26(23-15)18-5-11-30(28,29)14-18)25-9-7-24(8-10-25)13-19(27)22-17-4-3-6-21-12-17/h3-4,6,12,18H,5,7-11,13-14H2,1-2H3,(H,22,27).

What are the key properties of 2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-N-pyridin-3-ylacetamide?

2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-N-pyridin-3-ylacetamide has a molecular weight of 432.55 g/mol, XLogP of 1.02, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-N-pyridin-3-ylacetamide is sourced from PubChem (CID 56724363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).