N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-[(4-methoxyphenoxy)methyl]benzamide

C25H20BrCl2N3O3 — CID 19392792

About N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-[(4-methoxyphenoxy)methyl]benzamide

N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-[(4-methoxyphenoxy)methyl]benzamide (PubChem CID 19392792) has the molecular formula C25H20BrCl2N3O3 and a molecular weight of 561.26 g/mol. Its IUPAC name is N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-[(4-methoxyphenoxy)methyl]benzamide.

Molecular Properties

• Compound Name: N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-[(4-methoxyphenoxy)methyl]benzamide
• PubChem CID: 19392792
• Molecular Formula: C25H20BrCl2N3O3
• Molecular Weight: 561.26 g/mol
• Exact Mass: 559.01
• IUPAC Name: N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-[(4-methoxyphenoxy)methyl]benzamide
• SMILES: COc1ccc(OCc2ccc(C(=O)Nc3nn(Cc4ccc(Cl)cc4Cl)cc3Br)cc2)cc1
• InChI: InChI=1S/C25H20BrCl2N3O3/c1-33-20-8-10-21(11-9-20)34-15-16-2-4-17(5-3-16)25(32)29-24-22(26)14-31(30-24)13-18-6-7-19(27)12-23(18)28/h2-12,14H,13,15H2,1H3,(H,29,30,32)
• InChIKey: JDPIKBPELCWKEU-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.26
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-[(4-methoxyphenoxy)methyl]benzamide?

The IUPAC name of N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-[(4-methoxyphenoxy)methyl]benzamide (CID 19392792) is N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-[(4-methoxyphenoxy)methyl]benzamide.

What is the SMILES notation for N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-[(4-methoxyphenoxy)methyl]benzamide?

The canonical SMILES for N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-[(4-methoxyphenoxy)methyl]benzamide is COc1ccc(OCc2ccc(C(=O)Nc3nn(Cc4ccc(Cl)cc4Cl)cc3Br)cc2)cc1.

What is the InChIKey of N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-[(4-methoxyphenoxy)methyl]benzamide?

The InChIKey is JDPIKBPELCWKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrCl2N3O3/c1-33-20-8-10-21(11-9-20)34-15-16-2-4-17(5-3-16)25(32)29-24-22(26)14-31(30-24)13-18-6-7-19(27)12-23(18)28/h2-12,14H,13,15H2,1H3,(H,29,30,32).

What are the key properties of N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-[(4-methoxyphenoxy)methyl]benzamide?

N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-[(4-methoxyphenoxy)methyl]benzamide has a molecular weight of 561.26 g/mol, XLogP of 6.84, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-[(4-methoxyphenoxy)methyl]benzamide is sourced from PubChem (CID 19392792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).