N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-[(2,6-dimethylphenoxy)methyl]benzamide

C26H22BrCl2N3O2 — CID 19345156

About N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-[(2,6-dimethylphenoxy)methyl]benzamide

N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-[(2,6-dimethylphenoxy)methyl]benzamide (PubChem CID 19345156) has the molecular formula C26H22BrCl2N3O2 and a molecular weight of 559.29 g/mol. Its IUPAC name is N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-[(2,6-dimethylphenoxy)methyl]benzamide.

Molecular Properties

• Compound Name: N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-[(2,6-dimethylphenoxy)methyl]benzamide
• PubChem CID: 19345156
• Molecular Formula: C26H22BrCl2N3O2
• Molecular Weight: 559.29 g/mol
• Exact Mass: 557.03
• IUPAC Name: N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-[(2,6-dimethylphenoxy)methyl]benzamide
• SMILES: Cc1cccc(C)c1OCc1ccc(C(=O)Nc2nn(Cc3ccc(Cl)c(Cl)c3)cc2Br)cc1
• InChI: InChI=1S/C26H22BrCl2N3O2/c1-16-4-3-5-17(2)24(16)34-15-18-6-9-20(10-7-18)26(33)30-25-21(27)14-32(31-25)13-19-8-11-22(28)23(29)12-19/h3-12,14H,13,15H2,1-2H3,(H,30,31,33)
• InChIKey: OLKJRFKVXZSKQT-UHFFFAOYSA-N
• XLogP: 7.45
• 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	559.29
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-[(2,6-dimethylphenoxy)methyl]benzamide?

The IUPAC name of N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-[(2,6-dimethylphenoxy)methyl]benzamide (CID 19345156) is N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-[(2,6-dimethylphenoxy)methyl]benzamide.

What is the SMILES notation for N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-[(2,6-dimethylphenoxy)methyl]benzamide?

The canonical SMILES for N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-[(2,6-dimethylphenoxy)methyl]benzamide is Cc1cccc(C)c1OCc1ccc(C(=O)Nc2nn(Cc3ccc(Cl)c(Cl)c3)cc2Br)cc1.

What is the InChIKey of N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-[(2,6-dimethylphenoxy)methyl]benzamide?

The InChIKey is OLKJRFKVXZSKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrCl2N3O2/c1-16-4-3-5-17(2)24(16)34-15-18-6-9-20(10-7-18)26(33)30-25-21(27)14-32(31-25)13-19-8-11-22(28)23(29)12-19/h3-12,14H,13,15H2,1-2H3,(H,30,31,33).

What are the key properties of N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-[(2,6-dimethylphenoxy)methyl]benzamide?

N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-[(2,6-dimethylphenoxy)methyl]benzamide has a molecular weight of 559.29 g/mol, XLogP of 7.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-[(2,6-dimethylphenoxy)methyl]benzamide is sourced from PubChem (CID 19345156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).