N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-4-[(4-chloro-3-methylphenoxy)methyl]benzamide

C25H21BrClN3O3 — CID 19408812

About N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-4-[(4-chloro-3-methylphenoxy)methyl]benzamide

N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-4-[(4-chloro-3-methylphenoxy)methyl]benzamide (PubChem CID 19408812) has the molecular formula C25H21BrClN3O3 and a molecular weight of 526.82 g/mol. Its IUPAC name is N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-4-[(4-chloro-3-methylphenoxy)methyl]benzamide.

Molecular Properties

• Compound Name: N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-4-[(4-chloro-3-methylphenoxy)methyl]benzamide
• PubChem CID: 19408812
• Molecular Formula: C25H21BrClN3O3
• Molecular Weight: 526.82 g/mol
• Exact Mass: 525.05
• IUPAC Name: N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-4-[(4-chloro-3-methylphenoxy)methyl]benzamide
• SMILES: Cc1cc(OCc2ccc(C(=O)Nc3cnn(COc4ccc(Br)cc4)c3)cc2)ccc1Cl
• InChI: InChI=1S/C25H21BrClN3O3/c1-17-12-23(10-11-24(17)27)32-15-18-2-4-19(5-3-18)25(31)29-21-13-28-30(14-21)16-33-22-8-6-20(26)7-9-22/h2-14H,15-16H2,1H3,(H,29,31)
• InChIKey: GYPTVOOSIJBPKN-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.82
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-4-[(4-chloro-3-methylphenoxy)methyl]benzamide?

The IUPAC name of N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-4-[(4-chloro-3-methylphenoxy)methyl]benzamide (CID 19408812) is N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-4-[(4-chloro-3-methylphenoxy)methyl]benzamide.

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

The canonical SMILES for N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-4-[(4-chloro-3-methylphenoxy)methyl]benzamide is Cc1cc(OCc2ccc(C(=O)Nc3cnn(COc4ccc(Br)cc4)c3)cc2)ccc1Cl.

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

The InChIKey is GYPTVOOSIJBPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrClN3O3/c1-17-12-23(10-11-24(17)27)32-15-18-2-4-19(5-3-18)25(31)29-21-13-28-30(14-21)16-33-22-8-6-20(26)7-9-22/h2-14H,15-16H2,1H3,(H,29,31).

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

N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-4-[(4-chloro-3-methylphenoxy)methyl]benzamide has a molecular weight of 526.82 g/mol, XLogP of 6.48, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-4-[(4-chloro-3-methylphenoxy)methyl]benzamide is sourced from PubChem (CID 19408812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).