2-[1-(3,4-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(3-nitrophenyl)acetamide

C21H18N6O4 — CID 16798531

About 2-[1-(3,4-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(3-nitrophenyl)acetamide

2-[1-(3,4-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(3-nitrophenyl)acetamide (PubChem CID 16798531) has the molecular formula C21H18N6O4 and a molecular weight of 418.41 g/mol. Its IUPAC name is 2-[1-(3,4-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(3-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[1-(3,4-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(3-nitrophenyl)acetamide
• PubChem CID: 16798531
• Molecular Formula: C21H18N6O4
• Molecular Weight: 418.41 g/mol
• Exact Mass: 418.14
• IUPAC Name: 2-[1-(3,4-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(3-nitrophenyl)acetamide
• SMILES: Cc1ccc(-n2ncc3c(=O)n(CC(=O)Nc4cccc([N+](=O)[O-])c4)cnc32)cc1C
• InChI: InChI=1S/C21H18N6O4/c1-13-6-7-16(8-14(13)2)26-20-18(10-23-26)21(29)25(12-22-20)11-19(28)24-15-4-3-5-17(9-15)27(30)31/h3-10,12H,11H2,1-2H3,(H,24,28)
• InChIKey: FSCSOYGSXQNITE-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 124.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.41
LogP ≤ 5	2.75
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 2-[1-(3,4-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(3-nitrophenyl)acetamide?

The IUPAC name of 2-[1-(3,4-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(3-nitrophenyl)acetamide (CID 16798531) is 2-[1-(3,4-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(3-nitrophenyl)acetamide.

What is the SMILES notation for 2-[1-(3,4-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(3-nitrophenyl)acetamide?

The canonical SMILES for 2-[1-(3,4-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(3-nitrophenyl)acetamide is Cc1ccc(-n2ncc3c(=O)n(CC(=O)Nc4cccc([N+](=O)[O-])c4)cnc32)cc1C.

What is the InChIKey of 2-[1-(3,4-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(3-nitrophenyl)acetamide?

The InChIKey is FSCSOYGSXQNITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O4/c1-13-6-7-16(8-14(13)2)26-20-18(10-23-26)21(29)25(12-22-20)11-19(28)24-15-4-3-5-17(9-15)27(30)31/h3-10,12H,11H2,1-2H3,(H,24,28).

What are the key properties of 2-[1-(3,4-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(3-nitrophenyl)acetamide?

2-[1-(3,4-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(3-nitrophenyl)acetamide has a molecular weight of 418.41 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(3,4-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(3-nitrophenyl)acetamide is sourced from PubChem (CID 16798531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).