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

C26H22Cl3N3O2 — CID 19335979

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

3-[(3-chlorophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide (PubChem CID 19335979) has the molecular formula C26H22Cl3N3O2 and a molecular weight of 514.84 g/mol. Its IUPAC name is 3-[(3-chlorophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide.

Molecular Properties

• Compound Name: 3-[(3-chlorophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
• PubChem CID: 19335979
• Molecular Formula: C26H22Cl3N3O2
• Molecular Weight: 514.84 g/mol
• Exact Mass: 513.08
• IUPAC Name: 3-[(3-chlorophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
• SMILES: Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1NC(=O)c1cccc(COc2cccc(Cl)c2)c1
• InChI: InChI=1S/C26H22Cl3N3O2/c1-16-25(17(2)32(31-16)14-22-23(28)10-5-11-24(22)29)30-26(33)19-7-3-6-18(12-19)15-34-21-9-4-8-20(27)13-21/h3-13H,14-15H2,1-2H3,(H,30,33)
• InChIKey: BAAQEZVRWMHJES-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 3-[(3-chlorophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide?

The IUPAC name of 3-[(3-chlorophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide (CID 19335979) is 3-[(3-chlorophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide.

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

The canonical SMILES for 3-[(3-chlorophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide is Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1NC(=O)c1cccc(COc2cccc(Cl)c2)c1.

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

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

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

3-[(3-chlorophenoxy)methyl]-N-[1-[(2,6-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 3-[(3-chlorophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide is sourced from PubChem (CID 19335979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).