4-bromo-5-[[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]methylamino]-2-methylpyrazole-3-carbonitrile

C19H15Br2FN6O3 — CID 156632783

About 4-bromo-5-[[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]methylamino]-2-methylpyrazole-3-carbonitrile

4-bromo-5-[[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]methylamino]-2-methylpyrazole-3-carbonitrile (PubChem CID 156632783) has the molecular formula C19H15Br2FN6O3 and a molecular weight of 554.17 g/mol. Its IUPAC name is 4-bromo-5-[[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]methylamino]-2-methylpyrazole-3-carbonitrile.

Molecular Properties

• Compound Name: 4-bromo-5-[[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]methylamino]-2-methylpyrazole-3-carbonitrile
• PubChem CID: 156632783
• Molecular Formula: C19H15Br2FN6O3
• Molecular Weight: 554.17 g/mol
• Exact Mass: 551.96
• IUPAC Name: 4-bromo-5-[[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]methylamino]-2-methylpyrazole-3-carbonitrile
• SMILES: CC(Oc1cc(Br)cnc1[N+](=O)[O-])c1cc(F)ccc1CNc1nn(C)c(C#N)c1Br
• InChI: InChI=1S/C19H15Br2FN6O3/c1-10(31-16-5-12(20)9-25-19(16)28(29)30)14-6-13(22)4-3-11(14)8-24-18-17(21)15(7-23)27(2)26-18/h3-6,9-10H,8H2,1-2H3,(H,24,26)
• InChIKey: JJBRURIVEGCXLB-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 118.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.17
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
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 4-bromo-5-[[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]methylamino]-2-methylpyrazole-3-carbonitrile?

The IUPAC name of 4-bromo-5-[[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]methylamino]-2-methylpyrazole-3-carbonitrile (CID 156632783) is 4-bromo-5-[[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]methylamino]-2-methylpyrazole-3-carbonitrile.

What is the SMILES notation for 4-bromo-5-[[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]methylamino]-2-methylpyrazole-3-carbonitrile?

The canonical SMILES for 4-bromo-5-[[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]methylamino]-2-methylpyrazole-3-carbonitrile is CC(Oc1cc(Br)cnc1[N+](=O)[O-])c1cc(F)ccc1CNc1nn(C)c(C#N)c1Br.

What is the InChIKey of 4-bromo-5-[[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]methylamino]-2-methylpyrazole-3-carbonitrile?

The InChIKey is JJBRURIVEGCXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Br2FN6O3/c1-10(31-16-5-12(20)9-25-19(16)28(29)30)14-6-13(22)4-3-11(14)8-24-18-17(21)15(7-23)27(2)26-18/h3-6,9-10H,8H2,1-2H3,(H,24,26).

What are the key properties of 4-bromo-5-[[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]methylamino]-2-methylpyrazole-3-carbonitrile?

4-bromo-5-[[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]methylamino]-2-methylpyrazole-3-carbonitrile has a molecular weight of 554.17 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-5-[[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]methylamino]-2-methylpyrazole-3-carbonitrile is sourced from PubChem (CID 156632783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).