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

C22H17BrFN7O4 — CID 164719207

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

3-[[2-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]pyrazol-3-yl]-hydroxymethyl]-1-methylpyrazole-5-carbonitrile (PubChem CID 164719207) has the molecular formula C22H17BrFN7O4 and a molecular weight of 542.33 g/mol. Its IUPAC name is 3-[[2-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]pyrazol-3-yl]-hydroxymethyl]-1-methylpyrazole-5-carbonitrile.

Molecular Properties

• Compound Name: 3-[[2-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]pyrazol-3-yl]-hydroxymethyl]-1-methylpyrazole-5-carbonitrile
• PubChem CID: 164719207
• Molecular Formula: C22H17BrFN7O4
• Molecular Weight: 542.33 g/mol
• Exact Mass: 541.05
• IUPAC Name: 3-[[2-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]pyrazol-3-yl]-hydroxymethyl]-1-methylpyrazole-5-carbonitrile
• SMILES: CC(Oc1cc(Br)cnc1[N+](=O)[O-])c1cc(F)ccc1-n1nccc1C(O)c1cc(C#N)n(C)n1
• InChI: InChI=1S/C22H17BrFN7O4/c1-12(35-20-7-13(23)11-26-22(20)31(33)34)16-8-14(24)3-4-18(16)30-19(5-6-27-30)21(32)17-9-15(10-25)29(2)28-17/h3-9,11-12,21,32H,1-2H3
• InChIKey: PLGZSNQOZXUJST-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 144.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.33
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 3-[[2-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]pyrazol-3-yl]-hydroxymethyl]-1-methylpyrazole-5-carbonitrile?

The IUPAC name of 3-[[2-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]pyrazol-3-yl]-hydroxymethyl]-1-methylpyrazole-5-carbonitrile (CID 164719207) is 3-[[2-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]pyrazol-3-yl]-hydroxymethyl]-1-methylpyrazole-5-carbonitrile.

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

The canonical SMILES for 3-[[2-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]pyrazol-3-yl]-hydroxymethyl]-1-methylpyrazole-5-carbonitrile is CC(Oc1cc(Br)cnc1[N+](=O)[O-])c1cc(F)ccc1-n1nccc1C(O)c1cc(C#N)n(C)n1.

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

The InChIKey is PLGZSNQOZXUJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrFN7O4/c1-12(35-20-7-13(23)11-26-22(20)31(33)34)16-8-14(24)3-4-18(16)30-19(5-6-27-30)21(32)17-9-15(10-25)29(2)28-17/h3-9,11-12,21,32H,1-2H3.

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

3-[[2-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]pyrazol-3-yl]-hydroxymethyl]-1-methylpyrazole-5-carbonitrile has a molecular weight of 542.33 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]pyrazol-3-yl]-hydroxymethyl]-1-methylpyrazole-5-carbonitrile is sourced from PubChem (CID 164719207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).