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

C18H12BrCl2N5O6 — CID 19529656

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

2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]acetamide (PubChem CID 19529656) has the molecular formula C18H12BrCl2N5O6 and a molecular weight of 545.13 g/mol. Its IUPAC name is 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]acetamide
• PubChem CID: 19529656
• Molecular Formula: C18H12BrCl2N5O6
• Molecular Weight: 545.13 g/mol
• Exact Mass: 542.93
• IUPAC Name: 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]acetamide
• SMILES: Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1cc(Oc2ccc(Cl)cc2Cl)cc([N+](=O)[O-])c1
• InChI: InChI=1S/C18H12BrCl2N5O6/c1-9-17(19)18(26(30)31)23-24(9)8-16(27)22-11-5-12(25(28)29)7-13(6-11)32-15-3-2-10(20)4-14(15)21/h2-7H,8H2,1H3,(H,22,27)
• InChIKey: CVHGIUHQEMGFFI-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 142.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.13
LogP ≤ 5	5.51
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-(2,4-dichlorophenoxy)-5-nitrophenyl]acetamide?

The IUPAC name of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]acetamide (CID 19529656) is 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]acetamide.

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

The canonical SMILES for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]acetamide is Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1cc(Oc2ccc(Cl)cc2Cl)cc([N+](=O)[O-])c1.

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

The InChIKey is CVHGIUHQEMGFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrCl2N5O6/c1-9-17(19)18(26(30)31)23-24(9)8-16(27)22-11-5-12(25(28)29)7-13(6-11)32-15-3-2-10(20)4-14(15)21/h2-7H,8H2,1H3,(H,22,27).

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

2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]acetamide has a molecular weight of 545.13 g/mol, XLogP of 5.51, 7 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-(2,4-dichlorophenoxy)-5-nitrophenyl]acetamide is sourced from PubChem (CID 19529656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).