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

C25H19BrCl2FN3O2 — CID 19287342

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

N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-[(4-chloro-3-methylphenoxy)methyl]benzamide (PubChem CID 19287342) has the molecular formula C25H19BrCl2FN3O2 and a molecular weight of 563.25 g/mol. Its IUPAC name is N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-[(4-chloro-3-methylphenoxy)methyl]benzamide.

Molecular Properties

• Compound Name: N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-[(4-chloro-3-methylphenoxy)methyl]benzamide
• PubChem CID: 19287342
• Molecular Formula: C25H19BrCl2FN3O2
• Molecular Weight: 563.25 g/mol
• Exact Mass: 561.00
• IUPAC Name: N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-[(4-chloro-3-methylphenoxy)methyl]benzamide
• SMILES: Cc1cc(OCc2ccc(C(=O)Nc3nn(Cc4c(F)cccc4Cl)cc3Br)cc2)ccc1Cl
• InChI: InChI=1S/C25H19BrCl2FN3O2/c1-15-11-18(9-10-21(15)27)34-14-16-5-7-17(8-6-16)25(33)30-24-20(26)13-32(31-24)12-19-22(28)3-2-4-23(19)29/h2-11,13H,12,14H2,1H3,(H,30,31,33)
• InChIKey: GSUANQTYJZBPNU-UHFFFAOYSA-N
• XLogP: 7.28
• 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	563.25
LogP ≤ 5	7.28
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]-4-[(4-chloro-3-methylphenoxy)methyl]benzamide?

The IUPAC name of N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-[(4-chloro-3-methylphenoxy)methyl]benzamide (CID 19287342) is N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-[(4-chloro-3-methylphenoxy)methyl]benzamide.

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

The canonical SMILES for N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-[(4-chloro-3-methylphenoxy)methyl]benzamide is Cc1cc(OCc2ccc(C(=O)Nc3nn(Cc4c(F)cccc4Cl)cc3Br)cc2)ccc1Cl.

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

The InChIKey is GSUANQTYJZBPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BrCl2FN3O2/c1-15-11-18(9-10-21(15)27)34-14-16-5-7-17(8-6-16)25(33)30-24-20(26)13-32(31-24)12-19-22(28)3-2-4-23(19)29/h2-11,13H,12,14H2,1H3,(H,30,31,33).

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

N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-[(4-chloro-3-methylphenoxy)methyl]benzamide has a molecular weight of 563.25 g/mol, XLogP of 7.28, 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]-4-[(4-chloro-3-methylphenoxy)methyl]benzamide is sourced from PubChem (CID 19287342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).