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

C22H20N6O4 — CID 30693711

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

2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(2-methyl-5-nitrophenyl)acetamide (PubChem CID 30693711) has the molecular formula C22H20N6O4 and a molecular weight of 432.44 g/mol. Its IUPAC name is 2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(2-methyl-5-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(2-methyl-5-nitrophenyl)acetamide
• PubChem CID: 30693711
• Molecular Formula: C22H20N6O4
• Molecular Weight: 432.44 g/mol
• Exact Mass: 432.15
• IUPAC Name: 2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(2-methyl-5-nitrophenyl)acetamide
• SMILES: Cc1cc(C)cc(-n2ncc3c(=O)n(CC(=O)Nc4cc([N+](=O)[O-])ccc4C)cnc32)c1
• InChI: InChI=1S/C22H20N6O4/c1-13-6-14(2)8-17(7-13)27-21-18(10-24-27)22(30)26(12-23-21)11-20(29)25-19-9-16(28(31)32)5-4-15(19)3/h4-10,12H,11H2,1-3H3,(H,25,29)
• InChIKey: GEIOUCHACNKGQM-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 124.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.44
LogP ≤ 5	3.05
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-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(2-methyl-5-nitrophenyl)acetamide?

The IUPAC name of 2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(2-methyl-5-nitrophenyl)acetamide (CID 30693711) is 2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(2-methyl-5-nitrophenyl)acetamide.

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

The canonical SMILES for 2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(2-methyl-5-nitrophenyl)acetamide is Cc1cc(C)cc(-n2ncc3c(=O)n(CC(=O)Nc4cc([N+](=O)[O-])ccc4C)cnc32)c1.

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

The InChIKey is GEIOUCHACNKGQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O4/c1-13-6-14(2)8-17(7-13)27-21-18(10-24-27)22(30)26(12-23-21)11-20(29)25-19-9-16(28(31)32)5-4-15(19)3/h4-10,12H,11H2,1-3H3,(H,25,29).

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

2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(2-methyl-5-nitrophenyl)acetamide has a molecular weight of 432.44 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(2-methyl-5-nitrophenyl)acetamide is sourced from PubChem (CID 30693711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).