2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(5-methyl-2-propan-2-ylphenoxy)-5-nitrophenyl]acetamide

C22H22BrN5O6 — CID 1418651

About 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(5-methyl-2-propan-2-ylphenoxy)-5-nitrophenyl]acetamide

2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(5-methyl-2-propan-2-ylphenoxy)-5-nitrophenyl]acetamide (PubChem CID 1418651) has the molecular formula C22H22BrN5O6 and a molecular weight of 532.35 g/mol. Its IUPAC name is 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(5-methyl-2-propan-2-ylphenoxy)-5-nitrophenyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(5-methyl-2-propan-2-ylphenoxy)-5-nitrophenyl]acetamide
• PubChem CID: 1418651
• Molecular Formula: C22H22BrN5O6
• Molecular Weight: 532.35 g/mol
• Exact Mass: 531.08
• IUPAC Name: 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(5-methyl-2-propan-2-ylphenoxy)-5-nitrophenyl]acetamide
• SMILES: Cc1ccc(C(C)C)c(Oc2cc(NC(=O)Cn3nc([N+](=O)[O-])c(Br)c3C)cc([N+](=O)[O-])c2)c1
• InChI: InChI=1S/C22H22BrN5O6/c1-12(2)18-6-5-13(3)7-19(18)34-17-9-15(8-16(10-17)27(30)31)24-20(29)11-26-14(4)21(23)22(25-26)28(32)33/h5-10,12H,11H2,1-4H3,(H,24,29)
• InChIKey: GVTXOALWAZECAX-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 142.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.35
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-nitropyrazol-1-yl)-N-[3-(5-methyl-2-propan-2-ylphenoxy)-5-nitrophenyl]acetamide?

The IUPAC name of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(5-methyl-2-propan-2-ylphenoxy)-5-nitrophenyl]acetamide (CID 1418651) is 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(5-methyl-2-propan-2-ylphenoxy)-5-nitrophenyl]acetamide.

What is the SMILES notation for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(5-methyl-2-propan-2-ylphenoxy)-5-nitrophenyl]acetamide?

The canonical SMILES for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(5-methyl-2-propan-2-ylphenoxy)-5-nitrophenyl]acetamide is Cc1ccc(C(C)C)c(Oc2cc(NC(=O)Cn3nc([N+](=O)[O-])c(Br)c3C)cc([N+](=O)[O-])c2)c1.

What is the InChIKey of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(5-methyl-2-propan-2-ylphenoxy)-5-nitrophenyl]acetamide?

The InChIKey is GVTXOALWAZECAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN5O6/c1-12(2)18-6-5-13(3)7-19(18)34-17-9-15(8-16(10-17)27(30)31)24-20(29)11-26-14(4)21(23)22(25-26)28(32)33/h5-10,12H,11H2,1-4H3,(H,24,29).

What are the key properties of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(5-methyl-2-propan-2-ylphenoxy)-5-nitrophenyl]acetamide?

2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(5-methyl-2-propan-2-ylphenoxy)-5-nitrophenyl]acetamide has a molecular weight of 532.35 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(5-methyl-2-propan-2-ylphenoxy)-5-nitrophenyl]acetamide is sourced from PubChem (CID 1418651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).