5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carbonitrile;iodocopper;5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carbonitrile

C18H14BrCuI2N8O2 — CID 165003140

About 5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carbonitrile;iodocopper;5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carbonitrile

5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carbonitrile;iodocopper;5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carbonitrile (PubChem CID 165003140) has the molecular formula C18H14BrCuI2N8O2 and a molecular weight of 771.62 g/mol. Its IUPAC name is 5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carbonitrile;iodocopper;5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carbonitrile;iodocopper;5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carbonitrile
• PubChem CID: 165003140
• Molecular Formula: C18H14BrCuI2N8O2
• Molecular Weight: 771.62 g/mol
• Exact Mass: 769.78
• IUPAC Name: 5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carbonitrile;iodocopper;5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carbonitrile
• SMILES: Cn1cc(Cc2cc(C#N)no2)c(Br)n1.Cn1cc(Cc2cc(C#N)no2)c(I)n1.[Cu]I
• InChI: InChI=1S/C9H7BrN4O.C9H7IN4O.Cu.HI/c2*1-14-5-6(9(10)12-14)2-8-3-7(4-11)13-15-8;;/h2*3,5H,2H2,1H3;;1H/q;;+1;/p-1
• InChIKey: IOEHRTDSIJYUQN-UHFFFAOYSA-M
• XLogP: 3.99
• TPSA: 135.28 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	771.62
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carbonitrile;iodocopper;5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carbonitrile?

The IUPAC name of 5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carbonitrile;iodocopper;5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carbonitrile (CID 165003140) is 5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carbonitrile;iodocopper;5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carbonitrile.

What is the SMILES notation for 5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carbonitrile;iodocopper;5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carbonitrile?

The canonical SMILES for 5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carbonitrile;iodocopper;5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carbonitrile is Cn1cc(Cc2cc(C#N)no2)c(Br)n1.Cn1cc(Cc2cc(C#N)no2)c(I)n1.[Cu]I.

What is the InChIKey of 5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carbonitrile;iodocopper;5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carbonitrile?

The InChIKey is IOEHRTDSIJYUQN-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H7BrN4O.C9H7IN4O.Cu.HI/c2*1-14-5-6(9(10)12-14)2-8-3-7(4-11)13-15-8;;/h2*3,5H,2H2,1H3;;1H/q;;+1;/p-1.

What are the key properties of 5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carbonitrile;iodocopper;5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carbonitrile?

5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carbonitrile;iodocopper;5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carbonitrile has a molecular weight of 771.62 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carbonitrile;iodocopper;5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carbonitrile is sourced from PubChem (CID 165003140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).