5-bromo-4-iodo-1-methylpyrazole;(5-bromo-1-methylpyrazol-4-yl)-(5-iodo-1-methylpyrazol-4-yl)methanol;5-iodo-1-methylpyrazole-4-carbaldehyde

C18H19Br2I3N8O2 — CID 165020063

About 5-bromo-4-iodo-1-methylpyrazole;(5-bromo-1-methylpyrazol-4-yl)-(5-iodo-1-methylpyrazol-4-yl)methanol;5-iodo-1-methylpyrazole-4-carbaldehyde

5-bromo-4-iodo-1-methylpyrazole;(5-bromo-1-methylpyrazol-4-yl)-(5-iodo-1-methylpyrazol-4-yl)methanol;5-iodo-1-methylpyrazole-4-carbaldehyde (PubChem CID 165020063) has the molecular formula C18H19Br2I3N8O2 and a molecular weight of 919.92 g/mol. Its IUPAC name is 5-bromo-4-iodo-1-methylpyrazole;(5-bromo-1-methylpyrazol-4-yl)-(5-iodo-1-methylpyrazol-4-yl)methanol;5-iodo-1-methylpyrazole-4-carbaldehyde.

Molecular Properties

• Compound Name: 5-bromo-4-iodo-1-methylpyrazole;(5-bromo-1-methylpyrazol-4-yl)-(5-iodo-1-methylpyrazol-4-yl)methanol;5-iodo-1-methylpyrazole-4-carbaldehyde
• PubChem CID: 165020063
• Molecular Formula: C18H19Br2I3N8O2
• Molecular Weight: 919.92 g/mol
• Exact Mass: 917.71
• IUPAC Name: 5-bromo-4-iodo-1-methylpyrazole;(5-bromo-1-methylpyrazol-4-yl)-(5-iodo-1-methylpyrazol-4-yl)methanol;5-iodo-1-methylpyrazole-4-carbaldehyde
• SMILES: Cn1ncc(C(O)c2cnn(C)c2I)c1Br.Cn1ncc(C=O)c1I.Cn1ncc(I)c1Br
• InChI: InChI=1S/C9H10BrIN4O.C5H5IN2O.C4H4BrIN2/c1-14-8(10)5(3-12-14)7(16)6-4-13-15(2)9(6)11;1-8-5(6)4(3-9)2-7-8;1-8-4(5)3(6)2-7-8/h3-4,7,16H,1-2H3;2-3H,1H3;2H,1H3
• InChIKey: LAIKXPLQKHJKLA-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 108.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	919.92
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-iodo-1-methylpyrazole;(5-bromo-1-methylpyrazol-4-yl)-(5-iodo-1-methylpyrazol-4-yl)methanol;5-iodo-1-methylpyrazole-4-carbaldehyde?

The IUPAC name of 5-bromo-4-iodo-1-methylpyrazole;(5-bromo-1-methylpyrazol-4-yl)-(5-iodo-1-methylpyrazol-4-yl)methanol;5-iodo-1-methylpyrazole-4-carbaldehyde (CID 165020063) is 5-bromo-4-iodo-1-methylpyrazole;(5-bromo-1-methylpyrazol-4-yl)-(5-iodo-1-methylpyrazol-4-yl)methanol;5-iodo-1-methylpyrazole-4-carbaldehyde.

What is the SMILES notation for 5-bromo-4-iodo-1-methylpyrazole;(5-bromo-1-methylpyrazol-4-yl)-(5-iodo-1-methylpyrazol-4-yl)methanol;5-iodo-1-methylpyrazole-4-carbaldehyde?

The canonical SMILES for 5-bromo-4-iodo-1-methylpyrazole;(5-bromo-1-methylpyrazol-4-yl)-(5-iodo-1-methylpyrazol-4-yl)methanol;5-iodo-1-methylpyrazole-4-carbaldehyde is Cn1ncc(C(O)c2cnn(C)c2I)c1Br.Cn1ncc(C=O)c1I.Cn1ncc(I)c1Br.

What is the InChIKey of 5-bromo-4-iodo-1-methylpyrazole;(5-bromo-1-methylpyrazol-4-yl)-(5-iodo-1-methylpyrazol-4-yl)methanol;5-iodo-1-methylpyrazole-4-carbaldehyde?

The InChIKey is LAIKXPLQKHJKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrIN4O.C5H5IN2O.C4H4BrIN2/c1-14-8(10)5(3-12-14)7(16)6-4-13-15(2)9(6)11;1-8-5(6)4(3-9)2-7-8;1-8-4(5)3(6)2-7-8/h3-4,7,16H,1-2H3;2-3H,1H3;2H,1H3.

What are the key properties of 5-bromo-4-iodo-1-methylpyrazole;(5-bromo-1-methylpyrazol-4-yl)-(5-iodo-1-methylpyrazol-4-yl)methanol;5-iodo-1-methylpyrazole-4-carbaldehyde?

5-bromo-4-iodo-1-methylpyrazole;(5-bromo-1-methylpyrazol-4-yl)-(5-iodo-1-methylpyrazol-4-yl)methanol;5-iodo-1-methylpyrazole-4-carbaldehyde has a molecular weight of 919.92 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-4-iodo-1-methylpyrazole;(5-bromo-1-methylpyrazol-4-yl)-(5-iodo-1-methylpyrazol-4-yl)methanol;5-iodo-1-methylpyrazole-4-carbaldehyde is sourced from PubChem (CID 165020063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).