5-[[1-[2-[(5-bromo-2-nitro-3-pyridinyl)oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile

C21H14BrClFN7O3 — CID 164718763

About 5-[[1-[2-[(5-bromo-2-nitro-3-pyridinyl)oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile

5-[[1-[2-[(5-bromo-2-nitro-3-pyridinyl)oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile (PubChem CID 164718763) has the molecular formula C21H14BrClFN7O3 and a molecular weight of 546.74 g/mol. Its IUPAC name is 5-[[1-[2-[(5-bromo-2-nitro-3-pyridinyl)oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[1-[2-[(5-bromo-2-nitro-3-pyridinyl)oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile
• PubChem CID: 164718763
• Molecular Formula: C21H14BrClFN7O3
• Molecular Weight: 546.74 g/mol
• Exact Mass: 545.00
• IUPAC Name: 5-[[1-[2-[(5-bromo-2-nitro-3-pyridinyl)oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile
• SMILES: Cn1nc(C#N)cc1Cc1cc(Cl)nn1-c1ccc(F)cc1COc1cc(Br)cnc1[N+](=O)[O-]
• InChI: InChI=1S/C21H14BrClFN7O3/c1-29-16(6-15(9-25)27-29)7-17-8-20(23)28-30(17)18-3-2-14(24)4-12(18)11-34-19-5-13(22)10-26-21(19)31(32)33/h2-6,8,10H,7,11H2,1H3
• InChIKey: YVCBUBSJTJLIFM-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 124.69 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.74
LogP ≤ 5	4.51
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-[[1-[2-[(5-bromo-2-nitro-3-pyridinyl)oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile?

The IUPAC name of 5-[[1-[2-[(5-bromo-2-nitro-3-pyridinyl)oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile (CID 164718763) is 5-[[1-[2-[(5-bromo-2-nitro-3-pyridinyl)oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile.

What is the SMILES notation for 5-[[1-[2-[(5-bromo-2-nitro-3-pyridinyl)oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile?

The canonical SMILES for 5-[[1-[2-[(5-bromo-2-nitro-3-pyridinyl)oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile is Cn1nc(C#N)cc1Cc1cc(Cl)nn1-c1ccc(F)cc1COc1cc(Br)cnc1[N+](=O)[O-].

What is the InChIKey of 5-[[1-[2-[(5-bromo-2-nitro-3-pyridinyl)oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile?

The InChIKey is YVCBUBSJTJLIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrClFN7O3/c1-29-16(6-15(9-25)27-29)7-17-8-20(23)28-30(17)18-3-2-14(24)4-12(18)11-34-19-5-13(22)10-26-21(19)31(32)33/h2-6,8,10H,7,11H2,1H3.

What are the key properties of 5-[[1-[2-[(5-bromo-2-nitro-3-pyridinyl)oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile?

5-[[1-[2-[(5-bromo-2-nitro-3-pyridinyl)oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile has a molecular weight of 546.74 g/mol, XLogP of 4.51, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-[2-[(5-bromo-2-nitro-3-pyridinyl)oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile is sourced from PubChem (CID 164718763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).