2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-methylphenoxy)-5-nitrophenyl]acetamide

C20H16BrF3N4O4 — CID 19523111

About 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-methylphenoxy)-5-nitrophenyl]acetamide

2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-methylphenoxy)-5-nitrophenyl]acetamide (PubChem CID 19523111) has the molecular formula C20H16BrF3N4O4 and a molecular weight of 513.27 g/mol. Its IUPAC name is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-methylphenoxy)-5-nitrophenyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-methylphenoxy)-5-nitrophenyl]acetamide
• PubChem CID: 19523111
• Molecular Formula: C20H16BrF3N4O4
• Molecular Weight: 513.27 g/mol
• Exact Mass: 512.03
• IUPAC Name: 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-methylphenoxy)-5-nitrophenyl]acetamide
• SMILES: Cc1ccc(Oc2cc(NC(=O)Cn3nc(C(F)(F)F)c(Br)c3C)cc([N+](=O)[O-])c2)cc1
• InChI: InChI=1S/C20H16BrF3N4O4/c1-11-3-5-15(6-4-11)32-16-8-13(7-14(9-16)28(30)31)25-17(29)10-27-12(2)18(21)19(26-27)20(22,23)24/h3-9H,10H2,1-2H3,(H,25,29)
• InChIKey: OLEBDYNUHFWJNU-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 99.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.27
LogP ≤ 5	5.62
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-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-methylphenoxy)-5-nitrophenyl]acetamide?

The IUPAC name of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-methylphenoxy)-5-nitrophenyl]acetamide (CID 19523111) is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-methylphenoxy)-5-nitrophenyl]acetamide.

What is the SMILES notation for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-methylphenoxy)-5-nitrophenyl]acetamide?

The canonical SMILES for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-methylphenoxy)-5-nitrophenyl]acetamide is Cc1ccc(Oc2cc(NC(=O)Cn3nc(C(F)(F)F)c(Br)c3C)cc([N+](=O)[O-])c2)cc1.

What is the InChIKey of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-methylphenoxy)-5-nitrophenyl]acetamide?

The InChIKey is OLEBDYNUHFWJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrF3N4O4/c1-11-3-5-15(6-4-11)32-16-8-13(7-14(9-16)28(30)31)25-17(29)10-27-12(2)18(21)19(26-27)20(22,23)24/h3-9H,10H2,1-2H3,(H,25,29).

What are the key properties of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-methylphenoxy)-5-nitrophenyl]acetamide?

2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-methylphenoxy)-5-nitrophenyl]acetamide has a molecular weight of 513.27 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-methylphenoxy)-5-nitrophenyl]acetamide is sourced from PubChem (CID 19523111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).