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

C21H16Cl3N5O2 — CID 30692847

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

2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(2,4,5-trichlorophenyl)acetamide (PubChem CID 30692847) has the molecular formula C21H16Cl3N5O2 and a molecular weight of 476.75 g/mol. Its IUPAC name is 2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(2,4,5-trichlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(2,4,5-trichlorophenyl)acetamide
• PubChem CID: 30692847
• Molecular Formula: C21H16Cl3N5O2
• Molecular Weight: 476.75 g/mol
• Exact Mass: 475.04
• IUPAC Name: 2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(2,4,5-trichlorophenyl)acetamide
• SMILES: Cc1cc(C)cc(-n2ncc3c(=O)n(CC(=O)Nc4cc(Cl)c(Cl)cc4Cl)cnc32)c1
• InChI: InChI=1S/C21H16Cl3N5O2/c1-11-3-12(2)5-13(4-11)29-20-14(8-26-29)21(31)28(10-25-20)9-19(30)27-18-7-16(23)15(22)6-17(18)24/h3-8,10H,9H2,1-2H3,(H,27,30)
• InChIKey: QSOYEUDXCQUKIZ-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 81.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.75
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', '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-(2,4,5-trichlorophenyl)acetamide?

The IUPAC name of 2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(2,4,5-trichlorophenyl)acetamide (CID 30692847) is 2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(2,4,5-trichlorophenyl)acetamide.

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

The canonical SMILES for 2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(2,4,5-trichlorophenyl)acetamide is Cc1cc(C)cc(-n2ncc3c(=O)n(CC(=O)Nc4cc(Cl)c(Cl)cc4Cl)cnc32)c1.

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

The InChIKey is QSOYEUDXCQUKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl3N5O2/c1-11-3-12(2)5-13(4-11)29-20-14(8-26-29)21(31)28(10-25-20)9-19(30)27-18-7-16(23)15(22)6-17(18)24/h3-8,10H,9H2,1-2H3,(H,27,30).

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

2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(2,4,5-trichlorophenyl)acetamide has a molecular weight of 476.75 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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-(2,4,5-trichlorophenyl)acetamide is sourced from PubChem (CID 30692847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).