1-(azepan-1-yl)-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)ethanone

C19H22N4OS — CID 19469933

About 1-(azepan-1-yl)-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)ethanone

1-(azepan-1-yl)-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)ethanone (PubChem CID 19469933) has the molecular formula C19H22N4OS and a molecular weight of 354.48 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)ethanone.

Molecular Properties

• Compound Name: 1-(azepan-1-yl)-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)ethanone
• PubChem CID: 19469933
• Molecular Formula: C19H22N4OS
• Molecular Weight: 354.48 g/mol
• Exact Mass: 354.15
• IUPAC Name: 1-(azepan-1-yl)-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)ethanone
• SMILES: Cc1nn(CC(=O)N2CCCCCC2)c2nccc(-c3cccs3)c12
• InChI: InChI=1S/C19H22N4OS/c1-14-18-15(16-7-6-12-25-16)8-9-20-19(18)23(21-14)13-17(24)22-10-4-2-3-5-11-22/h6-9,12H,2-5,10-11,13H2,1H3
• InChIKey: OTOZCZKYHZMNCW-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 51.02 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	354.48
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)ethanone?

The IUPAC name of 1-(azepan-1-yl)-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)ethanone (CID 19469933) is 1-(azepan-1-yl)-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)ethanone.

What is the SMILES notation for 1-(azepan-1-yl)-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)ethanone?

The canonical SMILES for 1-(azepan-1-yl)-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)ethanone is Cc1nn(CC(=O)N2CCCCCC2)c2nccc(-c3cccs3)c12.

What is the InChIKey of 1-(azepan-1-yl)-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)ethanone?

The InChIKey is OTOZCZKYHZMNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4OS/c1-14-18-15(16-7-6-12-25-16)8-9-20-19(18)23(21-14)13-17(24)22-10-4-2-3-5-11-22/h6-9,12H,2-5,10-11,13H2,1H3.

What are the key properties of 1-(azepan-1-yl)-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)ethanone?

1-(azepan-1-yl)-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)ethanone has a molecular weight of 354.48 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(azepan-1-yl)-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)ethanone is sourced from PubChem (CID 19469933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).