5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]pyrazole-3-carbonitrile;5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazole-3-carbonitrile;5-bromo-3-fluoro-2-nitropyridine

C46H37Br4F3N14O6 — CID 165054301

About 5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]pyrazole-3-carbonitrile;5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazole-3-carbonitrile;5-bromo-3-fluoro-2-nitropyridine

5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]pyrazole-3-carbonitrile;5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazole-3-carbonitrile;5-bromo-3-fluoro-2-nitropyridine (PubChem CID 165054301) has the molecular formula C46H37Br4F3N14O6 and a molecular weight of 1258.50 g/mol. Its IUPAC name is 5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]pyrazole-3-carbonitrile;5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazole-3-carbonitrile;5-bromo-3-fluoro-2-nitropyridine.

Molecular Properties

• Compound Name: 5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]pyrazole-3-carbonitrile;5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazole-3-carbonitrile;5-bromo-3-fluoro-2-nitropyridine
• PubChem CID: 165054301
• Molecular Formula: C46H37Br4F3N14O6
• Molecular Weight: 1258.50 g/mol
• Exact Mass: 1253.97
• IUPAC Name: 5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]pyrazole-3-carbonitrile;5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazole-3-carbonitrile;5-bromo-3-fluoro-2-nitropyridine
• SMILES: CCn1ncc(Cc2cc(C#N)nn2-c2ccc(F)cc2C(C)O)c1Br.CCn1ncc(Cc2cc(C#N)nn2-c2ccc(F)cc2C(C)Oc2cc(Br)cnc2[N+](=O)[O-])c1Br.O=[N+]([O-])c1ncc(Br)cc1F
• InChI: InChI=1S/C23H18Br2FN7O3.C18H17BrFN5O.C5H2BrFN2O2/c1-3-31-22(25)14(11-29-31)6-18-9-17(10-27)30-32(18)20-5-4-16(26)8-19(20)13(2)36-21-7-15(24)12-28-23(21)33(34)35;1-3-24-18(19)12(10-22-24)6-15-8-14(9-21)23-25(15)17-5-4-13(20)7-16(17)11(2)26;6-3-1-4(7)5(8-2-3)9(10)11/h4-5,7-9,11-13H,3,6H2,1-2H3;4-5,7-8,10-11,26H,3,6H2,1-2H3;1-2H
• InChIKey: QDUAVABAOWNJOJ-UHFFFAOYSA-N
• XLogP: 11.06
• TPSA: 260.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1258.50
LogP ≤ 5	11.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

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-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]pyrazole-3-carbonitrile;5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazole-3-carbonitrile;5-bromo-3-fluoro-2-nitropyridine?

The IUPAC name of 5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]pyrazole-3-carbonitrile;5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazole-3-carbonitrile;5-bromo-3-fluoro-2-nitropyridine (CID 165054301) is 5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]pyrazole-3-carbonitrile;5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazole-3-carbonitrile;5-bromo-3-fluoro-2-nitropyridine.

What is the SMILES notation for 5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]pyrazole-3-carbonitrile;5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazole-3-carbonitrile;5-bromo-3-fluoro-2-nitropyridine?

The canonical SMILES for 5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]pyrazole-3-carbonitrile;5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazole-3-carbonitrile;5-bromo-3-fluoro-2-nitropyridine is CCn1ncc(Cc2cc(C#N)nn2-c2ccc(F)cc2C(C)O)c1Br.CCn1ncc(Cc2cc(C#N)nn2-c2ccc(F)cc2C(C)Oc2cc(Br)cnc2[N+](=O)[O-])c1Br.O=[N+]([O-])c1ncc(Br)cc1F.

What is the InChIKey of 5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]pyrazole-3-carbonitrile;5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazole-3-carbonitrile;5-bromo-3-fluoro-2-nitropyridine?

The InChIKey is QDUAVABAOWNJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Br2FN7O3.C18H17BrFN5O.C5H2BrFN2O2/c1-3-31-22(25)14(11-29-31)6-18-9-17(10-27)30-32(18)20-5-4-16(26)8-19(20)13(2)36-21-7-15(24)12-28-23(21)33(34)35;1-3-24-18(19)12(10-22-24)6-15-8-14(9-21)23-25(15)17-5-4-13(20)7-16(17)11(2)26;6-3-1-4(7)5(8-2-3)9(10)11/h4-5,7-9,11-13H,3,6H2,1-2H3;4-5,7-8,10-11,26H,3,6H2,1-2H3;1-2H.

What are the key properties of 5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]pyrazole-3-carbonitrile;5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazole-3-carbonitrile;5-bromo-3-fluoro-2-nitropyridine?

5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]pyrazole-3-carbonitrile;5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazole-3-carbonitrile;5-bromo-3-fluoro-2-nitropyridine has a molecular weight of 1258.50 g/mol, XLogP of 11.06, 14 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]pyrazole-3-carbonitrile;5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazole-3-carbonitrile;5-bromo-3-fluoro-2-nitropyridine is sourced from PubChem (CID 165054301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).