2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]acetamide

C21H21BrN4O4 — CID 19525526

About 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]acetamide

2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]acetamide (PubChem CID 19525526) has the molecular formula C21H21BrN4O4 and a molecular weight of 473.33 g/mol. Its IUPAC name is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]acetamide
• PubChem CID: 19525526
• Molecular Formula: C21H21BrN4O4
• Molecular Weight: 473.33 g/mol
• Exact Mass: 472.07
• IUPAC Name: 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]acetamide
• SMILES: Cc1cc(C)cc(Oc2cc(NC(=O)Cn3nc(C)c(Br)c3C)cc([N+](=O)[O-])c2)c1
• InChI: InChI=1S/C21H21BrN4O4/c1-12-5-13(2)7-18(6-12)30-19-9-16(8-17(10-19)26(28)29)23-20(27)11-25-15(4)21(22)14(3)24-25/h5-10H,11H2,1-4H3,(H,23,27)
• InChIKey: GVSURCIDCFIJGA-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 99.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.33
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]acetamide?

The IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]acetamide (CID 19525526) is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]acetamide.

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

The canonical SMILES for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]acetamide is Cc1cc(C)cc(Oc2cc(NC(=O)Cn3nc(C)c(Br)c3C)cc([N+](=O)[O-])c2)c1.

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

The InChIKey is GVSURCIDCFIJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN4O4/c1-12-5-13(2)7-18(6-12)30-19-9-16(8-17(10-19)26(28)29)23-20(27)11-25-15(4)21(22)14(3)24-25/h5-10H,11H2,1-4H3,(H,23,27).

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

2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]acetamide has a molecular weight of 473.33 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]acetamide is sourced from PubChem (CID 19525526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).