4-[(2-chloro-4-nitrophenoxy)methyl]-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]benzamide

C21H19Cl3N4O4 — CID 19332121

About 4-[(2-chloro-4-nitrophenoxy)methyl]-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]benzamide

4-[(2-chloro-4-nitrophenoxy)methyl]-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]benzamide (PubChem CID 19332121) has the molecular formula C21H19Cl3N4O4 and a molecular weight of 497.77 g/mol. Its IUPAC name is 4-[(2-chloro-4-nitrophenoxy)methyl]-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]benzamide.

Molecular Properties

• Compound Name: 4-[(2-chloro-4-nitrophenoxy)methyl]-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]benzamide
• PubChem CID: 19332121
• Molecular Formula: C21H19Cl3N4O4
• Molecular Weight: 497.77 g/mol
• Exact Mass: 496.05
• IUPAC Name: 4-[(2-chloro-4-nitrophenoxy)methyl]-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]benzamide
• SMILES: Cc1nn(CCCNC(=O)c2ccc(COc3ccc([N+](=O)[O-])cc3Cl)cc2)c(Cl)c1Cl
• InChI: InChI=1S/C21H19Cl3N4O4/c1-13-19(23)20(24)27(26-13)10-2-9-25-21(29)15-5-3-14(4-6-15)12-32-18-8-7-16(28(30)31)11-17(18)22/h3-8,11H,2,9-10,12H2,1H3,(H,25,29)
• InChIKey: BTPVIUGRSLOPOR-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 99.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.77
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 4-[(2-chloro-4-nitrophenoxy)methyl]-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]benzamide?

The IUPAC name of 4-[(2-chloro-4-nitrophenoxy)methyl]-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]benzamide (CID 19332121) is 4-[(2-chloro-4-nitrophenoxy)methyl]-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]benzamide.

What is the SMILES notation for 4-[(2-chloro-4-nitrophenoxy)methyl]-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]benzamide?

The canonical SMILES for 4-[(2-chloro-4-nitrophenoxy)methyl]-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]benzamide is Cc1nn(CCCNC(=O)c2ccc(COc3ccc([N+](=O)[O-])cc3Cl)cc2)c(Cl)c1Cl.

What is the InChIKey of 4-[(2-chloro-4-nitrophenoxy)methyl]-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]benzamide?

The InChIKey is BTPVIUGRSLOPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl3N4O4/c1-13-19(23)20(24)27(26-13)10-2-9-25-21(29)15-5-3-14(4-6-15)12-32-18-8-7-16(28(30)31)11-17(18)22/h3-8,11H,2,9-10,12H2,1H3,(H,25,29).

What are the key properties of 4-[(2-chloro-4-nitrophenoxy)methyl]-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]benzamide?

4-[(2-chloro-4-nitrophenoxy)methyl]-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]benzamide has a molecular weight of 497.77 g/mol, XLogP of 5.46, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-chloro-4-nitrophenoxy)methyl]-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]benzamide is sourced from PubChem (CID 19332121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).