5-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-4-[(1-ethylpyrazol-4-yl)methyl]-2-methyl-1,3-oxazole

C23H21BrFN5O4 — CID 166559805

About 5-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-4-[(1-ethylpyrazol-4-yl)methyl]-2-methyl-1,3-oxazole

5-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-4-[(1-ethylpyrazol-4-yl)methyl]-2-methyl-1,3-oxazole (PubChem CID 166559805) has the molecular formula C23H21BrFN5O4 and a molecular weight of 530.35 g/mol. Its IUPAC name is 5-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-4-[(1-ethylpyrazol-4-yl)methyl]-2-methyl-1,3-oxazole.

Molecular Properties

• Compound Name: 5-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-4-[(1-ethylpyrazol-4-yl)methyl]-2-methyl-1,3-oxazole
• PubChem CID: 166559805
• Molecular Formula: C23H21BrFN5O4
• Molecular Weight: 530.35 g/mol
• Exact Mass: 529.08
• IUPAC Name: 5-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-4-[(1-ethylpyrazol-4-yl)methyl]-2-methyl-1,3-oxazole
• SMILES: CCn1cc(Cc2nc(C)oc2-c2ccc(F)cc2C(C)Oc2cc(Br)cnc2[N+](=O)[O-])cn1
• InChI: InChI=1S/C23H21BrFN5O4/c1-4-29-12-15(10-27-29)7-20-22(34-14(3)28-20)18-6-5-17(25)9-19(18)13(2)33-21-8-16(24)11-26-23(21)30(31)32/h5-6,8-13H,4,7H2,1-3H3
• InChIKey: RNLXWDCGIAHLGA-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 109.11 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.35
LogP ≤ 5	5.80
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-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-4-[(1-ethylpyrazol-4-yl)methyl]-2-methyl-1,3-oxazole?

The IUPAC name of 5-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-4-[(1-ethylpyrazol-4-yl)methyl]-2-methyl-1,3-oxazole (CID 166559805) is 5-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-4-[(1-ethylpyrazol-4-yl)methyl]-2-methyl-1,3-oxazole.

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

The canonical SMILES for 5-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-4-[(1-ethylpyrazol-4-yl)methyl]-2-methyl-1,3-oxazole is CCn1cc(Cc2nc(C)oc2-c2ccc(F)cc2C(C)Oc2cc(Br)cnc2[N+](=O)[O-])cn1.

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

The InChIKey is RNLXWDCGIAHLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrFN5O4/c1-4-29-12-15(10-27-29)7-20-22(34-14(3)28-20)18-6-5-17(25)9-19(18)13(2)33-21-8-16(24)11-26-23(21)30(31)32/h5-6,8-13H,4,7H2,1-3H3.

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

5-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-4-[(1-ethylpyrazol-4-yl)methyl]-2-methyl-1,3-oxazole has a molecular weight of 530.35 g/mol, XLogP of 5.80, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-4-[(1-ethylpyrazol-4-yl)methyl]-2-methyl-1,3-oxazole is sourced from PubChem (CID 166559805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).