5-bromo-3-[[2-[4-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]methoxy]-2-nitropyridine

C23H22BrFN6O3 — CID 164718754

About 5-bromo-3-[[2-[4-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]methoxy]-2-nitropyridine

5-bromo-3-[[2-[4-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]methoxy]-2-nitropyridine (PubChem CID 164718754) has the molecular formula C23H22BrFN6O3 and a molecular weight of 529.37 g/mol. Its IUPAC name is 5-bromo-3-[[2-[4-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]methoxy]-2-nitropyridine.

Molecular Properties

• Compound Name: 5-bromo-3-[[2-[4-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]methoxy]-2-nitropyridine
• PubChem CID: 164718754
• Molecular Formula: C23H22BrFN6O3
• Molecular Weight: 529.37 g/mol
• Exact Mass: 528.09
• IUPAC Name: 5-bromo-3-[[2-[4-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]methoxy]-2-nitropyridine
• SMILES: CCc1cc(Cc2cn(C)nc2-c2ccc(F)cc2COc2cc(Br)cnc2[N+](=O)[O-])n(C)n1
• InChI: InChI=1S/C23H22BrFN6O3/c1-4-18-10-19(30(3)27-18)8-14-12-29(2)28-22(14)20-6-5-17(25)7-15(20)13-34-21-9-16(24)11-26-23(21)31(32)33/h5-7,9-12H,4,8,13H2,1-3H3
• InChIKey: WYUWFEWIKVGYFA-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 100.90 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.37
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[[2-[4-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]methoxy]-2-nitropyridine?

The IUPAC name of 5-bromo-3-[[2-[4-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]methoxy]-2-nitropyridine (CID 164718754) is 5-bromo-3-[[2-[4-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]methoxy]-2-nitropyridine.

What is the SMILES notation for 5-bromo-3-[[2-[4-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]methoxy]-2-nitropyridine?

The canonical SMILES for 5-bromo-3-[[2-[4-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]methoxy]-2-nitropyridine is CCc1cc(Cc2cn(C)nc2-c2ccc(F)cc2COc2cc(Br)cnc2[N+](=O)[O-])n(C)n1.

What is the InChIKey of 5-bromo-3-[[2-[4-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]methoxy]-2-nitropyridine?

The InChIKey is WYUWFEWIKVGYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrFN6O3/c1-4-18-10-19(30(3)27-18)8-14-12-29(2)28-22(14)20-6-5-17(25)7-15(20)13-34-21-9-16(24)11-26-23(21)31(32)33/h5-7,9-12H,4,8,13H2,1-3H3.

What are the key properties of 5-bromo-3-[[2-[4-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]methoxy]-2-nitropyridine?

5-bromo-3-[[2-[4-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]methoxy]-2-nitropyridine has a molecular weight of 529.37 g/mol, XLogP of 4.76, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-3-[[2-[4-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]methoxy]-2-nitropyridine is sourced from PubChem (CID 164718754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).