5-bromo-3-[(1R)-1-[2-[4-[1-(3-chloro-1-ethylpyrazol-4-yl)-2,2-difluoroethenyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine

C24H19BrClF3N6O3 — CID 178128918

About 5-bromo-3-[(1R)-1-[2-[4-[1-(3-chloro-1-ethylpyrazol-4-yl)-2,2-difluoroethenyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine

5-bromo-3-[(1R)-1-[2-[4-[1-(3-chloro-1-ethylpyrazol-4-yl)-2,2-difluoroethenyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine (PubChem CID 178128918) has the molecular formula C24H19BrClF3N6O3 and a molecular weight of 611.81 g/mol. Its IUPAC name is 5-bromo-3-[(1R)-1-[2-[4-[1-(3-chloro-1-ethylpyrazol-4-yl)-2,2-difluoroethenyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine.

Molecular Properties

• Compound Name: 5-bromo-3-[(1R)-1-[2-[4-[1-(3-chloro-1-ethylpyrazol-4-yl)-2,2-difluoroethenyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine
• PubChem CID: 178128918
• Molecular Formula: C24H19BrClF3N6O3
• Molecular Weight: 611.81 g/mol
• Exact Mass: 610.03
• IUPAC Name: 5-bromo-3-[(1R)-1-[2-[4-[1-(3-chloro-1-ethylpyrazol-4-yl)-2,2-difluoroethenyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine
• SMILES: CCn1cc(C(=C(F)F)c2cn(C)nc2-c2ccc(F)cc2[C@@H](C)Oc2cc(Br)cnc2[N+](=O)[O-])c(Cl)n1
• InChI: InChI=1S/C24H19BrClF3N6O3/c1-4-34-11-18(22(26)32-34)20(23(28)29)17-10-33(3)31-21(17)15-6-5-14(27)8-16(15)12(2)38-19-7-13(25)9-30-24(19)35(36)37/h5-12H,4H2,1-3H3/t12-/m1/s1
• InChIKey: VWWHHIWIQYMIBD-GFCCVEGCSA-N
• XLogP: 6.96
• TPSA: 100.90 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.81
LogP ≤ 5	6.96
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-[(1R)-1-[2-[4-[1-(3-chloro-1-ethylpyrazol-4-yl)-2,2-difluoroethenyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine?

The IUPAC name of 5-bromo-3-[(1R)-1-[2-[4-[1-(3-chloro-1-ethylpyrazol-4-yl)-2,2-difluoroethenyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine (CID 178128918) is 5-bromo-3-[(1R)-1-[2-[4-[1-(3-chloro-1-ethylpyrazol-4-yl)-2,2-difluoroethenyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine.

What is the SMILES notation for 5-bromo-3-[(1R)-1-[2-[4-[1-(3-chloro-1-ethylpyrazol-4-yl)-2,2-difluoroethenyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine?

The canonical SMILES for 5-bromo-3-[(1R)-1-[2-[4-[1-(3-chloro-1-ethylpyrazol-4-yl)-2,2-difluoroethenyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine is CCn1cc(C(=C(F)F)c2cn(C)nc2-c2ccc(F)cc2[C@@H](C)Oc2cc(Br)cnc2[N+](=O)[O-])c(Cl)n1.

What is the InChIKey of 5-bromo-3-[(1R)-1-[2-[4-[1-(3-chloro-1-ethylpyrazol-4-yl)-2,2-difluoroethenyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine?

The InChIKey is VWWHHIWIQYMIBD-GFCCVEGCSA-N. The full InChI is InChI=1S/C24H19BrClF3N6O3/c1-4-34-11-18(22(26)32-34)20(23(28)29)17-10-33(3)31-21(17)15-6-5-14(27)8-16(15)12(2)38-19-7-13(25)9-30-24(19)35(36)37/h5-12H,4H2,1-3H3/t12-/m1/s1.

What are the key properties of 5-bromo-3-[(1R)-1-[2-[4-[1-(3-chloro-1-ethylpyrazol-4-yl)-2,2-difluoroethenyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine?

5-bromo-3-[(1R)-1-[2-[4-[1-(3-chloro-1-ethylpyrazol-4-yl)-2,2-difluoroethenyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine has a molecular weight of 611.81 g/mol, XLogP of 6.96, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-3-[(1R)-1-[2-[4-[1-(3-chloro-1-ethylpyrazol-4-yl)-2,2-difluoroethenyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine is sourced from PubChem (CID 178128918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).