3-[(3-bromophenoxy)methyl]-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]benzamide

C22H23BrClN3O2 — CID 19295448

About 3-[(3-bromophenoxy)methyl]-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]benzamide

3-[(3-bromophenoxy)methyl]-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]benzamide (PubChem CID 19295448) has the molecular formula C22H23BrClN3O2 and a molecular weight of 476.80 g/mol. Its IUPAC name is 3-[(3-bromophenoxy)methyl]-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]benzamide.

Molecular Properties

• Compound Name: 3-[(3-bromophenoxy)methyl]-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]benzamide
• PubChem CID: 19295448
• Molecular Formula: C22H23BrClN3O2
• Molecular Weight: 476.80 g/mol
• Exact Mass: 475.07
• IUPAC Name: 3-[(3-bromophenoxy)methyl]-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]benzamide
• SMILES: Cc1nn(CCCNC(=O)c2cccc(COc3cccc(Br)c3)c2)c(C)c1Cl
• InChI: InChI=1S/C22H23BrClN3O2/c1-15-21(24)16(2)27(26-15)11-5-10-25-22(28)18-7-3-6-17(12-18)14-29-20-9-4-8-19(23)13-20/h3-4,6-9,12-13H,5,10-11,14H2,1-2H3,(H,25,28)
• InChIKey: RJGJRCKICRRLIN-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.80
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenoxy)methyl]-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]benzamide?

The IUPAC name of 3-[(3-bromophenoxy)methyl]-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]benzamide (CID 19295448) is 3-[(3-bromophenoxy)methyl]-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]benzamide.

What is the SMILES notation for 3-[(3-bromophenoxy)methyl]-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]benzamide?

The canonical SMILES for 3-[(3-bromophenoxy)methyl]-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]benzamide is Cc1nn(CCCNC(=O)c2cccc(COc3cccc(Br)c3)c2)c(C)c1Cl.

What is the InChIKey of 3-[(3-bromophenoxy)methyl]-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]benzamide?

The InChIKey is RJGJRCKICRRLIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrClN3O2/c1-15-21(24)16(2)27(26-15)11-5-10-25-22(28)18-7-3-6-17(12-18)14-29-20-9-4-8-19(23)13-20/h3-4,6-9,12-13H,5,10-11,14H2,1-2H3,(H,25,28).

What are the key properties of 3-[(3-bromophenoxy)methyl]-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]benzamide?

3-[(3-bromophenoxy)methyl]-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]benzamide has a molecular weight of 476.80 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-bromophenoxy)methyl]-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]benzamide is sourced from PubChem (CID 19295448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).