N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[(2,5-dimethylphenoxy)methyl]benzamide

C26H22BrClFN3O2 — CID 19287355

About N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[(2,5-dimethylphenoxy)methyl]benzamide

N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[(2,5-dimethylphenoxy)methyl]benzamide (PubChem CID 19287355) has the molecular formula C26H22BrClFN3O2 and a molecular weight of 542.84 g/mol. Its IUPAC name is N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[(2,5-dimethylphenoxy)methyl]benzamide.

Molecular Properties

• Compound Name: N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[(2,5-dimethylphenoxy)methyl]benzamide
• PubChem CID: 19287355
• Molecular Formula: C26H22BrClFN3O2
• Molecular Weight: 542.84 g/mol
• Exact Mass: 541.06
• IUPAC Name: N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[(2,5-dimethylphenoxy)methyl]benzamide
• SMILES: Cc1ccc(C)c(OCc2cccc(C(=O)Nc3nn(Cc4c(F)cccc4Cl)cc3Br)c2)c1
• InChI: InChI=1S/C26H22BrClFN3O2/c1-16-9-10-17(2)24(11-16)34-15-18-5-3-6-19(12-18)26(33)30-25-21(27)14-32(31-25)13-20-22(28)7-4-8-23(20)29/h3-12,14H,13,15H2,1-2H3,(H,30,31,33)
• InChIKey: KMZVBSKLVMMHAT-UHFFFAOYSA-N
• XLogP: 6.93
• 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	542.84
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[(2,5-dimethylphenoxy)methyl]benzamide?

The IUPAC name of N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[(2,5-dimethylphenoxy)methyl]benzamide (CID 19287355) is N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[(2,5-dimethylphenoxy)methyl]benzamide.

What is the SMILES notation for N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[(2,5-dimethylphenoxy)methyl]benzamide?

The canonical SMILES for N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[(2,5-dimethylphenoxy)methyl]benzamide is Cc1ccc(C)c(OCc2cccc(C(=O)Nc3nn(Cc4c(F)cccc4Cl)cc3Br)c2)c1.

What is the InChIKey of N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[(2,5-dimethylphenoxy)methyl]benzamide?

The InChIKey is KMZVBSKLVMMHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrClFN3O2/c1-16-9-10-17(2)24(11-16)34-15-18-5-3-6-19(12-18)26(33)30-25-21(27)14-32(31-25)13-20-22(28)7-4-8-23(20)29/h3-12,14H,13,15H2,1-2H3,(H,30,31,33).

What are the key properties of N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[(2,5-dimethylphenoxy)methyl]benzamide?

N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[(2,5-dimethylphenoxy)methyl]benzamide has a molecular weight of 542.84 g/mol, XLogP of 6.93, 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-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[(2,5-dimethylphenoxy)methyl]benzamide is sourced from PubChem (CID 19287355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).