3-nitro-N-[2-(6-propylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide

C21H25N7O3S — CID 16904071

About 3-nitro-N-[2-(6-propylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide

3-nitro-N-[2-(6-propylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide (PubChem CID 16904071) has the molecular formula C21H25N7O3S and a molecular weight of 455.54 g/mol. Its IUPAC name is 3-nitro-N-[2-(6-propylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide.

Molecular Properties

• Compound Name: 3-nitro-N-[2-(6-propylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
• PubChem CID: 16904071
• Molecular Formula: C21H25N7O3S
• Molecular Weight: 455.54 g/mol
• Exact Mass: 455.17
• IUPAC Name: 3-nitro-N-[2-(6-propylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
• SMILES: CCCSc1nc(N2CCCC2)c2cnn(CCNC(=O)c3cccc([N+](=O)[O-])c3)c2n1
• InChI: InChI=1S/C21H25N7O3S/c1-2-12-32-21-24-18(26-9-3-4-10-26)17-14-23-27(19(17)25-21)11-8-22-20(29)15-6-5-7-16(13-15)28(30)31/h5-7,13-14H,2-4,8-12H2,1H3,(H,22,29)
• InChIKey: WVHCSOXRAOAVMI-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 119.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.54
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 3-nitro-N-[2-(6-propylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide?

The IUPAC name of 3-nitro-N-[2-(6-propylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide (CID 16904071) is 3-nitro-N-[2-(6-propylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide.

What is the SMILES notation for 3-nitro-N-[2-(6-propylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide?

The canonical SMILES for 3-nitro-N-[2-(6-propylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide is CCCSc1nc(N2CCCC2)c2cnn(CCNC(=O)c3cccc([N+](=O)[O-])c3)c2n1.

What is the InChIKey of 3-nitro-N-[2-(6-propylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide?

The InChIKey is WVHCSOXRAOAVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O3S/c1-2-12-32-21-24-18(26-9-3-4-10-26)17-14-23-27(19(17)25-21)11-8-22-20(29)15-6-5-7-16(13-15)28(30)31/h5-7,13-14H,2-4,8-12H2,1H3,(H,22,29).

What are the key properties of 3-nitro-N-[2-(6-propylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide?

3-nitro-N-[2-(6-propylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide has a molecular weight of 455.54 g/mol, XLogP of 3.27, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-nitro-N-[2-(6-propylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide is sourced from PubChem (CID 16904071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).