N-(2-methoxy-4-nitrophenyl)-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)acetamide

C20H17N5O4S — CID 19470018

About N-(2-methoxy-4-nitrophenyl)-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)acetamide

N-(2-methoxy-4-nitrophenyl)-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)acetamide (PubChem CID 19470018) has the molecular formula C20H17N5O4S and a molecular weight of 423.45 g/mol. Its IUPAC name is N-(2-methoxy-4-nitrophenyl)-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)acetamide.

Molecular Properties

• Compound Name: N-(2-methoxy-4-nitrophenyl)-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)acetamide
• PubChem CID: 19470018
• Molecular Formula: C20H17N5O4S
• Molecular Weight: 423.45 g/mol
• Exact Mass: 423.10
• IUPAC Name: N-(2-methoxy-4-nitrophenyl)-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)acetamide
• SMILES: COc1cc([N+](=O)[O-])ccc1NC(=O)Cn1nc(C)c2c(-c3cccs3)ccnc21
• InChI: InChI=1S/C20H17N5O4S/c1-12-19-14(17-4-3-9-30-17)7-8-21-20(19)24(23-12)11-18(26)22-15-6-5-13(25(27)28)10-16(15)29-2/h3-10H,11H2,1-2H3,(H,22,26)
• InChIKey: JUNLZHHBGMWQIH-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 112.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.45
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-4-nitrophenyl)-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)acetamide?

The IUPAC name of N-(2-methoxy-4-nitrophenyl)-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)acetamide (CID 19470018) is N-(2-methoxy-4-nitrophenyl)-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)acetamide.

What is the SMILES notation for N-(2-methoxy-4-nitrophenyl)-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)acetamide?

The canonical SMILES for N-(2-methoxy-4-nitrophenyl)-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)acetamide is COc1cc([N+](=O)[O-])ccc1NC(=O)Cn1nc(C)c2c(-c3cccs3)ccnc21.

What is the InChIKey of N-(2-methoxy-4-nitrophenyl)-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)acetamide?

The InChIKey is JUNLZHHBGMWQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O4S/c1-12-19-14(17-4-3-9-30-17)7-8-21-20(19)24(23-12)11-18(26)22-15-6-5-13(25(27)28)10-16(15)29-2/h3-10H,11H2,1-2H3,(H,22,26).

What are the key properties of N-(2-methoxy-4-nitrophenyl)-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)acetamide?

N-(2-methoxy-4-nitrophenyl)-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)acetamide has a molecular weight of 423.45 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methoxy-4-nitrophenyl)-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)acetamide is sourced from PubChem (CID 19470018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).