4-[(2-bromophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]benzamide

C24H18BrCl2N3O2 — CID 19395461

About 4-[(2-bromophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]benzamide

4-[(2-bromophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]benzamide (PubChem CID 19395461) has the molecular formula C24H18BrCl2N3O2 and a molecular weight of 531.24 g/mol. Its IUPAC name is 4-[(2-bromophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]benzamide.

Molecular Properties

• Compound Name: 4-[(2-bromophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]benzamide
• PubChem CID: 19395461
• Molecular Formula: C24H18BrCl2N3O2
• Molecular Weight: 531.24 g/mol
• Exact Mass: 529.00
• IUPAC Name: 4-[(2-bromophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]benzamide
• SMILES: O=C(Nc1cnn(Cc2c(Cl)cccc2Cl)c1)c1ccc(COc2ccccc2Br)cc1
• InChI: InChI=1S/C24H18BrCl2N3O2/c25-20-4-1-2-7-23(20)32-15-16-8-10-17(11-9-16)24(31)29-18-12-28-30(13-18)14-19-21(26)5-3-6-22(19)27/h1-13H,14-15H2,(H,29,31)
• InChIKey: NBIDRDCGLYQIKS-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.24
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]benzamide?

The IUPAC name of 4-[(2-bromophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]benzamide (CID 19395461) is 4-[(2-bromophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]benzamide.

What is the SMILES notation for 4-[(2-bromophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]benzamide?

The canonical SMILES for 4-[(2-bromophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]benzamide is O=C(Nc1cnn(Cc2c(Cl)cccc2Cl)c1)c1ccc(COc2ccccc2Br)cc1.

What is the InChIKey of 4-[(2-bromophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]benzamide?

The InChIKey is NBIDRDCGLYQIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrCl2N3O2/c25-20-4-1-2-7-23(20)32-15-16-8-10-17(11-9-16)24(31)29-18-12-28-30(13-18)14-19-21(26)5-3-6-22(19)27/h1-13H,14-15H2,(H,29,31).

What are the key properties of 4-[(2-bromophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]benzamide?

4-[(2-bromophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]benzamide has a molecular weight of 531.24 g/mol, XLogP of 6.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-bromophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]benzamide is sourced from PubChem (CID 19395461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).