2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-(2-methyl-3-nitrophenyl)acetamide

C20H22N6O3 — CID 31889816

About 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-(2-methyl-3-nitrophenyl)acetamide

2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-(2-methyl-3-nitrophenyl)acetamide (PubChem CID 31889816) has the molecular formula C20H22N6O3 and a molecular weight of 394.44 g/mol. Its IUPAC name is 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-(2-methyl-3-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-(2-methyl-3-nitrophenyl)acetamide
• PubChem CID: 31889816
• Molecular Formula: C20H22N6O3
• Molecular Weight: 394.44 g/mol
• Exact Mass: 394.18
• IUPAC Name: 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-(2-methyl-3-nitrophenyl)acetamide
• SMILES: Cc1cc(C)nc(-n2nc(C)c(CC(=O)Nc3cccc([N+](=O)[O-])c3C)c2C)n1
• InChI: InChI=1S/C20H22N6O3/c1-11-9-12(2)22-20(21-11)25-15(5)16(14(4)24-25)10-19(27)23-17-7-6-8-18(13(17)3)26(28)29/h6-9H,10H2,1-5H3,(H,23,27)
• InChIKey: CQOHYKLLVCWUSV-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 115.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.44
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-(2-methyl-3-nitrophenyl)acetamide?

The IUPAC name of 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-(2-methyl-3-nitrophenyl)acetamide (CID 31889816) is 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-(2-methyl-3-nitrophenyl)acetamide.

What is the SMILES notation for 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-(2-methyl-3-nitrophenyl)acetamide?

The canonical SMILES for 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-(2-methyl-3-nitrophenyl)acetamide is Cc1cc(C)nc(-n2nc(C)c(CC(=O)Nc3cccc([N+](=O)[O-])c3C)c2C)n1.

What is the InChIKey of 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-(2-methyl-3-nitrophenyl)acetamide?

The InChIKey is CQOHYKLLVCWUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3/c1-11-9-12(2)22-20(21-11)25-15(5)16(14(4)24-25)10-19(27)23-17-7-6-8-18(13(17)3)26(28)29/h6-9H,10H2,1-5H3,(H,23,27).

What are the key properties of 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-(2-methyl-3-nitrophenyl)acetamide?

2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-(2-methyl-3-nitrophenyl)acetamide has a molecular weight of 394.44 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-(2-methyl-3-nitrophenyl)acetamide is sourced from PubChem (CID 31889816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).