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

C20H17Cl2N5O6 — CID 19568284

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

N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide (PubChem CID 19568284) has the molecular formula C20H17Cl2N5O6 and a molecular weight of 494.29 g/mol. Its IUPAC name is N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide.

Molecular Properties

• Compound Name: N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
• PubChem CID: 19568284
• Molecular Formula: C20H17Cl2N5O6
• Molecular Weight: 494.29 g/mol
• Exact Mass: 493.06
• IUPAC Name: N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
• SMILES: Cc1cc([N+](=O)[O-])nn1CC(C)C(=O)Nc1cc(Oc2ccc(Cl)cc2Cl)cc([N+](=O)[O-])c1
• InChI: InChI=1S/C20H17Cl2N5O6/c1-11(10-25-12(2)5-19(24-25)27(31)32)20(28)23-14-7-15(26(29)30)9-16(8-14)33-18-4-3-13(21)6-17(18)22/h3-9,11H,10H2,1-2H3,(H,23,28)
• InChIKey: CKLKGFSRZGXAKA-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 142.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.29
LogP ≤ 5	5.38
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 N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide?

The IUPAC name of N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide (CID 19568284) is N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide.

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

The canonical SMILES for N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide is Cc1cc([N+](=O)[O-])nn1CC(C)C(=O)Nc1cc(Oc2ccc(Cl)cc2Cl)cc([N+](=O)[O-])c1.

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

The InChIKey is CKLKGFSRZGXAKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N5O6/c1-11(10-25-12(2)5-19(24-25)27(31)32)20(28)23-14-7-15(26(29)30)9-16(8-14)33-18-4-3-13(21)6-17(18)22/h3-9,11H,10H2,1-2H3,(H,23,28).

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

N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide has a molecular weight of 494.29 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 19568284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).