1-[[4-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1,3-thiazol-5-yl]methyl]pyrazole-4-carbonitrile

C21H14BrFN6O3S — CID 166559877

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

1-[[4-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1,3-thiazol-5-yl]methyl]pyrazole-4-carbonitrile (PubChem CID 166559877) has the molecular formula C21H14BrFN6O3S and a molecular weight of 529.35 g/mol. Its IUPAC name is 1-[[4-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1,3-thiazol-5-yl]methyl]pyrazole-4-carbonitrile.

Molecular Properties

• Compound Name: 1-[[4-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1,3-thiazol-5-yl]methyl]pyrazole-4-carbonitrile
• PubChem CID: 166559877
• Molecular Formula: C21H14BrFN6O3S
• Molecular Weight: 529.35 g/mol
• Exact Mass: 528.00
• IUPAC Name: 1-[[4-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1,3-thiazol-5-yl]methyl]pyrazole-4-carbonitrile
• SMILES: CC(Oc1cc(Br)cnc1[N+](=O)[O-])c1cc(F)ccc1-c1ncsc1Cn1cc(C#N)cn1
• InChI: InChI=1S/C21H14BrFN6O3S/c1-12(32-18-4-14(22)8-25-21(18)29(30)31)17-5-15(23)2-3-16(17)20-19(33-11-26-20)10-28-9-13(6-24)7-27-28/h2-5,7-9,11-12H,10H2,1H3
• InChIKey: YRCPILMVQOGLRW-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 119.76 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.35
LogP ≤ 5	5.27
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 1-[[4-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1,3-thiazol-5-yl]methyl]pyrazole-4-carbonitrile?

The IUPAC name of 1-[[4-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1,3-thiazol-5-yl]methyl]pyrazole-4-carbonitrile (CID 166559877) is 1-[[4-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1,3-thiazol-5-yl]methyl]pyrazole-4-carbonitrile.

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

The canonical SMILES for 1-[[4-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1,3-thiazol-5-yl]methyl]pyrazole-4-carbonitrile is CC(Oc1cc(Br)cnc1[N+](=O)[O-])c1cc(F)ccc1-c1ncsc1Cn1cc(C#N)cn1.

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

The InChIKey is YRCPILMVQOGLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrFN6O3S/c1-12(32-18-4-14(22)8-25-21(18)29(30)31)17-5-15(23)2-3-16(17)20-19(33-11-26-20)10-28-9-13(6-24)7-27-28/h2-5,7-9,11-12H,10H2,1H3.

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

1-[[4-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1,3-thiazol-5-yl]methyl]pyrazole-4-carbonitrile has a molecular weight of 529.35 g/mol, XLogP of 5.27, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1,3-thiazol-5-yl]methyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 166559877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).