4-[(3-chlorophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide

C25H20Cl3N3O2 — CID 19339573

About 4-[(3-chlorophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide

4-[(3-chlorophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide (PubChem CID 19339573) has the molecular formula C25H20Cl3N3O2 and a molecular weight of 500.81 g/mol. Its IUPAC name is 4-[(3-chlorophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide.

Molecular Properties

• Compound Name: 4-[(3-chlorophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide
• PubChem CID: 19339573
• Molecular Formula: C25H20Cl3N3O2
• Molecular Weight: 500.81 g/mol
• Exact Mass: 499.06
• IUPAC Name: 4-[(3-chlorophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide
• SMILES: Cc1cc(NC(=O)c2ccc(COc3cccc(Cl)c3)cc2)nn1Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C25H20Cl3N3O2/c1-16-12-24(30-31(16)14-21-22(27)6-3-7-23(21)28)29-25(32)18-10-8-17(9-11-18)15-33-20-5-2-4-19(26)13-20/h2-13H,14-15H2,1H3,(H,29,30,32)
• InChIKey: MXAUVMDNSGFWRQ-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.81
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chlorophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide?

The IUPAC name of 4-[(3-chlorophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide (CID 19339573) is 4-[(3-chlorophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide.

What is the SMILES notation for 4-[(3-chlorophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide?

The canonical SMILES for 4-[(3-chlorophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide is Cc1cc(NC(=O)c2ccc(COc3cccc(Cl)c3)cc2)nn1Cc1c(Cl)cccc1Cl.

What is the InChIKey of 4-[(3-chlorophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide?

The InChIKey is MXAUVMDNSGFWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl3N3O2/c1-16-12-24(30-31(16)14-21-22(27)6-3-7-23(21)28)29-25(32)18-10-8-17(9-11-18)15-33-20-5-2-4-19(26)13-20/h2-13H,14-15H2,1H3,(H,29,30,32).

What are the key properties of 4-[(3-chlorophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide?

4-[(3-chlorophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide has a molecular weight of 500.81 g/mol, XLogP of 7.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-chlorophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide is sourced from PubChem (CID 19339573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).