4-[(4-bromo-2-chlorophenoxy)methyl]-N-[3-(3-methylpyrazol-1-yl)propyl]benzamide

C21H21BrClN3O2 — CID 19323813

About 4-[(4-bromo-2-chlorophenoxy)methyl]-N-[3-(3-methylpyrazol-1-yl)propyl]benzamide

4-[(4-bromo-2-chlorophenoxy)methyl]-N-[3-(3-methylpyrazol-1-yl)propyl]benzamide (PubChem CID 19323813) has the molecular formula C21H21BrClN3O2 and a molecular weight of 462.78 g/mol. Its IUPAC name is 4-[(4-bromo-2-chlorophenoxy)methyl]-N-[3-(3-methylpyrazol-1-yl)propyl]benzamide.

Molecular Properties

• Compound Name: 4-[(4-bromo-2-chlorophenoxy)methyl]-N-[3-(3-methylpyrazol-1-yl)propyl]benzamide
• PubChem CID: 19323813
• Molecular Formula: C21H21BrClN3O2
• Molecular Weight: 462.78 g/mol
• Exact Mass: 461.05
• IUPAC Name: 4-[(4-bromo-2-chlorophenoxy)methyl]-N-[3-(3-methylpyrazol-1-yl)propyl]benzamide
• SMILES: Cc1ccn(CCCNC(=O)c2ccc(COc3ccc(Br)cc3Cl)cc2)n1
• InChI: InChI=1S/C21H21BrClN3O2/c1-15-9-12-26(25-15)11-2-10-24-21(27)17-5-3-16(4-6-17)14-28-20-8-7-18(22)13-19(20)23/h3-9,12-13H,2,10-11,14H2,1H3,(H,24,27)
• InChIKey: ONPVTJHFDGWDMG-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.78
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-2-chlorophenoxy)methyl]-N-[3-(3-methylpyrazol-1-yl)propyl]benzamide?

The IUPAC name of 4-[(4-bromo-2-chlorophenoxy)methyl]-N-[3-(3-methylpyrazol-1-yl)propyl]benzamide (CID 19323813) is 4-[(4-bromo-2-chlorophenoxy)methyl]-N-[3-(3-methylpyrazol-1-yl)propyl]benzamide.

What is the SMILES notation for 4-[(4-bromo-2-chlorophenoxy)methyl]-N-[3-(3-methylpyrazol-1-yl)propyl]benzamide?

The canonical SMILES for 4-[(4-bromo-2-chlorophenoxy)methyl]-N-[3-(3-methylpyrazol-1-yl)propyl]benzamide is Cc1ccn(CCCNC(=O)c2ccc(COc3ccc(Br)cc3Cl)cc2)n1.

What is the InChIKey of 4-[(4-bromo-2-chlorophenoxy)methyl]-N-[3-(3-methylpyrazol-1-yl)propyl]benzamide?

The InChIKey is ONPVTJHFDGWDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrClN3O2/c1-15-9-12-26(25-15)11-2-10-24-21(27)17-5-3-16(4-6-17)14-28-20-8-7-18(22)13-19(20)23/h3-9,12-13H,2,10-11,14H2,1H3,(H,24,27).

What are the key properties of 4-[(4-bromo-2-chlorophenoxy)methyl]-N-[3-(3-methylpyrazol-1-yl)propyl]benzamide?

4-[(4-bromo-2-chlorophenoxy)methyl]-N-[3-(3-methylpyrazol-1-yl)propyl]benzamide has a molecular weight of 462.78 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-bromo-2-chlorophenoxy)methyl]-N-[3-(3-methylpyrazol-1-yl)propyl]benzamide is sourced from PubChem (CID 19323813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).