N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[(4-methyl-2-nitrophenoxy)methyl]benzamide

C25H19Cl3N4O4 — CID 19398758

About N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[(4-methyl-2-nitrophenoxy)methyl]benzamide

N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[(4-methyl-2-nitrophenoxy)methyl]benzamide (PubChem CID 19398758) has the molecular formula C25H19Cl3N4O4 and a molecular weight of 545.81 g/mol. Its IUPAC name is N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[(4-methyl-2-nitrophenoxy)methyl]benzamide.

Molecular Properties

• Compound Name: N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[(4-methyl-2-nitrophenoxy)methyl]benzamide
• PubChem CID: 19398758
• Molecular Formula: C25H19Cl3N4O4
• Molecular Weight: 545.81 g/mol
• Exact Mass: 544.05
• IUPAC Name: N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[(4-methyl-2-nitrophenoxy)methyl]benzamide
• SMILES: Cc1ccc(OCc2cccc(C(=O)Nc3nn(Cc4ccc(Cl)c(Cl)c4)cc3Cl)c2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C25H19Cl3N4O4/c1-15-5-8-23(22(9-15)32(34)35)36-14-17-3-2-4-18(10-17)25(33)29-24-21(28)13-31(30-24)12-16-6-7-19(26)20(27)11-16/h2-11,13H,12,14H2,1H3,(H,29,30,33)
• InChIKey: LMEQBGFQULGQFN-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 99.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.81
LogP ≤ 5	6.94
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 N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[(4-methyl-2-nitrophenoxy)methyl]benzamide?

The IUPAC name of N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[(4-methyl-2-nitrophenoxy)methyl]benzamide (CID 19398758) is N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[(4-methyl-2-nitrophenoxy)methyl]benzamide.

What is the SMILES notation for N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[(4-methyl-2-nitrophenoxy)methyl]benzamide?

The canonical SMILES for N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[(4-methyl-2-nitrophenoxy)methyl]benzamide is Cc1ccc(OCc2cccc(C(=O)Nc3nn(Cc4ccc(Cl)c(Cl)c4)cc3Cl)c2)c([N+](=O)[O-])c1.

What is the InChIKey of N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[(4-methyl-2-nitrophenoxy)methyl]benzamide?

The InChIKey is LMEQBGFQULGQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl3N4O4/c1-15-5-8-23(22(9-15)32(34)35)36-14-17-3-2-4-18(10-17)25(33)29-24-21(28)13-31(30-24)12-16-6-7-19(26)20(27)11-16/h2-11,13H,12,14H2,1H3,(H,29,30,33).

What are the key properties of N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[(4-methyl-2-nitrophenoxy)methyl]benzamide?

N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[(4-methyl-2-nitrophenoxy)methyl]benzamide has a molecular weight of 545.81 g/mol, XLogP of 6.94, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[(4-methyl-2-nitrophenoxy)methyl]benzamide is sourced from PubChem (CID 19398758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).