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

C19H15BrClN5O6 — CID 19529783

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

2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]acetamide (PubChem CID 19529783) has the molecular formula C19H15BrClN5O6 and a molecular weight of 524.72 g/mol. Its IUPAC name is 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]acetamide
• PubChem CID: 19529783
• Molecular Formula: C19H15BrClN5O6
• Molecular Weight: 524.72 g/mol
• Exact Mass: 522.99
• IUPAC Name: 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]acetamide
• SMILES: Cc1cc(Cl)ccc1Oc1cc(NC(=O)Cn2nc([N+](=O)[O-])c(Br)c2C)cc([N+](=O)[O-])c1
• InChI: InChI=1S/C19H15BrClN5O6/c1-10-5-12(21)3-4-16(10)32-15-7-13(6-14(8-15)25(28)29)22-17(27)9-24-11(2)18(20)19(23-24)26(30)31/h3-8H,9H2,1-2H3,(H,22,27)
• InChIKey: VVHFWYLGKFMAFR-UHFFFAOYSA-N
• XLogP: 5.16
• 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	524.72
LogP ≤ 5	5.16
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-(4-chloro-2-methylphenoxy)-5-nitrophenyl]acetamide?

The IUPAC name of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]acetamide (CID 19529783) is 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]acetamide.

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

The canonical SMILES for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]acetamide is Cc1cc(Cl)ccc1Oc1cc(NC(=O)Cn2nc([N+](=O)[O-])c(Br)c2C)cc([N+](=O)[O-])c1.

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

The InChIKey is VVHFWYLGKFMAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrClN5O6/c1-10-5-12(21)3-4-16(10)32-15-7-13(6-14(8-15)25(28)29)22-17(27)9-24-11(2)18(20)19(23-24)26(30)31/h3-8H,9H2,1-2H3,(H,22,27).

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

2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]acetamide has a molecular weight of 524.72 g/mol, XLogP of 5.16, 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-(4-chloro-2-methylphenoxy)-5-nitrophenyl]acetamide is sourced from PubChem (CID 19529783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).