(5-bromo-1-ethylpyrazol-4-yl)-[1-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-4-fluoropyrazol-5-yl]methanone

C22H16Br2F2N6O4 — CID 164718856

About (5-bromo-1-ethylpyrazol-4-yl)-[1-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-4-fluoropyrazol-5-yl]methanone

(5-bromo-1-ethylpyrazol-4-yl)-[1-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-4-fluoropyrazol-5-yl]methanone (PubChem CID 164718856) has the molecular formula C22H16Br2F2N6O4 and a molecular weight of 626.21 g/mol. Its IUPAC name is (5-bromo-1-ethylpyrazol-4-yl)-[1-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-4-fluoropyrazol-5-yl]methanone.

Molecular Properties

• Compound Name: (5-bromo-1-ethylpyrazol-4-yl)-[1-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-4-fluoropyrazol-5-yl]methanone
• PubChem CID: 164718856
• Molecular Formula: C22H16Br2F2N6O4
• Molecular Weight: 626.21 g/mol
• Exact Mass: 623.96
• IUPAC Name: (5-bromo-1-ethylpyrazol-4-yl)-[1-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-4-fluoropyrazol-5-yl]methanone
• SMILES: CCn1ncc(C(=O)c2c(F)cnn2-c2ccc(F)cc2C(C)Oc2cc(Br)cnc2[N+](=O)[O-])c1Br
• InChI: InChI=1S/C22H16Br2F2N6O4/c1-3-30-21(24)15(9-28-30)20(33)19-16(26)10-29-31(19)17-5-4-13(25)7-14(17)11(2)36-18-6-12(23)8-27-22(18)32(34)35/h4-11H,3H2,1-2H3
• InChIKey: ZIIRSPXYXCDICM-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 117.97 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.21
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-1-ethylpyrazol-4-yl)-[1-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-4-fluoropyrazol-5-yl]methanone?

The IUPAC name of (5-bromo-1-ethylpyrazol-4-yl)-[1-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-4-fluoropyrazol-5-yl]methanone (CID 164718856) is (5-bromo-1-ethylpyrazol-4-yl)-[1-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-4-fluoropyrazol-5-yl]methanone.

What is the SMILES notation for (5-bromo-1-ethylpyrazol-4-yl)-[1-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-4-fluoropyrazol-5-yl]methanone?

The canonical SMILES for (5-bromo-1-ethylpyrazol-4-yl)-[1-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-4-fluoropyrazol-5-yl]methanone is CCn1ncc(C(=O)c2c(F)cnn2-c2ccc(F)cc2C(C)Oc2cc(Br)cnc2[N+](=O)[O-])c1Br.

What is the InChIKey of (5-bromo-1-ethylpyrazol-4-yl)-[1-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-4-fluoropyrazol-5-yl]methanone?

The InChIKey is ZIIRSPXYXCDICM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Br2F2N6O4/c1-3-30-21(24)15(9-28-30)20(33)19-16(26)10-29-31(19)17-5-4-13(25)7-14(17)11(2)36-18-6-12(23)8-27-22(18)32(34)35/h4-11H,3H2,1-2H3.

What are the key properties of (5-bromo-1-ethylpyrazol-4-yl)-[1-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-4-fluoropyrazol-5-yl]methanone?

(5-bromo-1-ethylpyrazol-4-yl)-[1-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-4-fluoropyrazol-5-yl]methanone has a molecular weight of 626.21 g/mol, XLogP of 5.57, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5-bromo-1-ethylpyrazol-4-yl)-[1-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-4-fluoropyrazol-5-yl]methanone is sourced from PubChem (CID 164718856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).