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

C26H22Cl3N3O2 — CID 19411936

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

4-[(3-chlorophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide (PubChem CID 19411936) has the molecular formula C26H22Cl3N3O2 and a molecular weight of 514.84 g/mol. Its IUPAC name is 4-[(3-chlorophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide.

Molecular Properties

• Compound Name: 4-[(3-chlorophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
• PubChem CID: 19411936
• Molecular Formula: C26H22Cl3N3O2
• Molecular Weight: 514.84 g/mol
• Exact Mass: 513.08
• IUPAC Name: 4-[(3-chlorophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
• SMILES: Cc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=O)c1ccc(COc2cccc(Cl)c2)cc1
• InChI: InChI=1S/C26H22Cl3N3O2/c1-16-25(17(2)32(31-16)14-19-8-11-23(28)24(29)12-19)30-26(33)20-9-6-18(7-10-20)15-34-22-5-3-4-21(27)13-22/h3-13H,14-15H2,1-2H3,(H,30,33)
• InChIKey: ITEGWRHKVDFISJ-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.84
LogP ≤ 5	7.34
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-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide?

The IUPAC name of 4-[(3-chlorophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide (CID 19411936) is 4-[(3-chlorophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide.

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

The canonical SMILES for 4-[(3-chlorophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide is Cc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=O)c1ccc(COc2cccc(Cl)c2)cc1.

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

The InChIKey is ITEGWRHKVDFISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl3N3O2/c1-16-25(17(2)32(31-16)14-19-8-11-23(28)24(29)12-19)30-26(33)20-9-6-18(7-10-20)15-34-22-5-3-4-21(27)13-22/h3-13H,14-15H2,1-2H3,(H,30,33).

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

4-[(3-chlorophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide has a molecular weight of 514.84 g/mol, XLogP of 7.34, 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-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide is sourced from PubChem (CID 19411936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).