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

C21H19BrCl2N4O4 — CID 19564331

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

3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-methylpropanamide (PubChem CID 19564331) has the molecular formula C21H19BrCl2N4O4 and a molecular weight of 542.22 g/mol. Its IUPAC name is 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-methylpropanamide
• PubChem CID: 19564331
• Molecular Formula: C21H19BrCl2N4O4
• Molecular Weight: 542.22 g/mol
• Exact Mass: 540.00
• IUPAC Name: 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-methylpropanamide
• SMILES: Cc1nn(CC(C)C(=O)Nc2cc(Oc3ccc(Cl)cc3Cl)cc([N+](=O)[O-])c2)c(C)c1Br
• InChI: InChI=1S/C21H19BrCl2N4O4/c1-11(10-27-13(3)20(22)12(2)26-27)21(29)25-15-7-16(28(30)31)9-17(8-15)32-19-5-4-14(23)6-18(19)24/h4-9,11H,10H2,1-3H3,(H,25,29)
• InChIKey: GVOYKQNYEYDIPU-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 99.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.22
LogP ≤ 5	6.54
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 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-methylpropanamide?

The IUPAC name of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-methylpropanamide (CID 19564331) is 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-methylpropanamide.

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

The canonical SMILES for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-methylpropanamide is Cc1nn(CC(C)C(=O)Nc2cc(Oc3ccc(Cl)cc3Cl)cc([N+](=O)[O-])c2)c(C)c1Br.

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

The InChIKey is GVOYKQNYEYDIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrCl2N4O4/c1-11(10-27-13(3)20(22)12(2)26-27)21(29)25-15-7-16(28(30)31)9-17(8-15)32-19-5-4-14(23)6-18(19)24/h4-9,11H,10H2,1-3H3,(H,25,29).

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

3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-methylpropanamide has a molecular weight of 542.22 g/mol, XLogP of 6.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-methylpropanamide is sourced from PubChem (CID 19564331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).