3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(3-ethyl-1,2-oxazol-5-yl)methanol;3-ethyl-1,2-oxazole-5-carbaldehyde

C20H23Br2IN6O4 — CID 164972563

About 3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(3-ethyl-1,2-oxazol-5-yl)methanol;3-ethyl-1,2-oxazole-5-carbaldehyde

3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(3-ethyl-1,2-oxazol-5-yl)methanol;3-ethyl-1,2-oxazole-5-carbaldehyde (PubChem CID 164972563) has the molecular formula C20H23Br2IN6O4 and a molecular weight of 698.15 g/mol. Its IUPAC name is 3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(3-ethyl-1,2-oxazol-5-yl)methanol;3-ethyl-1,2-oxazole-5-carbaldehyde.

Molecular Properties

• Compound Name: 3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(3-ethyl-1,2-oxazol-5-yl)methanol;3-ethyl-1,2-oxazole-5-carbaldehyde
• PubChem CID: 164972563
• Molecular Formula: C20H23Br2IN6O4
• Molecular Weight: 698.15 g/mol
• Exact Mass: 695.92
• IUPAC Name: 3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(3-ethyl-1,2-oxazol-5-yl)methanol;3-ethyl-1,2-oxazole-5-carbaldehyde
• SMILES: CCc1cc(C(O)c2cn(C)nc2Br)on1.CCc1cc(C=O)on1.Cn1cc(I)c(Br)n1
• InChI: InChI=1S/C10H12BrN3O2.C6H7NO2.C4H4BrIN2/c1-3-6-4-8(16-13-6)9(15)7-5-14(2)12-10(7)11;1-2-5-3-6(4-8)9-7-5;1-8-2-3(6)4(5)7-8/h4-5,9,15H,3H2,1-2H3;3-4H,2H2,1H3;2H,1H3
• InChIKey: DIDXGCFNCAHFKH-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 125.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	698.15
LogP ≤ 5	4.65
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 3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(3-ethyl-1,2-oxazol-5-yl)methanol;3-ethyl-1,2-oxazole-5-carbaldehyde?

The IUPAC name of 3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(3-ethyl-1,2-oxazol-5-yl)methanol;3-ethyl-1,2-oxazole-5-carbaldehyde (CID 164972563) is 3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(3-ethyl-1,2-oxazol-5-yl)methanol;3-ethyl-1,2-oxazole-5-carbaldehyde.

What is the SMILES notation for 3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(3-ethyl-1,2-oxazol-5-yl)methanol;3-ethyl-1,2-oxazole-5-carbaldehyde?

The canonical SMILES for 3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(3-ethyl-1,2-oxazol-5-yl)methanol;3-ethyl-1,2-oxazole-5-carbaldehyde is CCc1cc(C(O)c2cn(C)nc2Br)on1.CCc1cc(C=O)on1.Cn1cc(I)c(Br)n1.

What is the InChIKey of 3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(3-ethyl-1,2-oxazol-5-yl)methanol;3-ethyl-1,2-oxazole-5-carbaldehyde?

The InChIKey is DIDXGCFNCAHFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN3O2.C6H7NO2.C4H4BrIN2/c1-3-6-4-8(16-13-6)9(15)7-5-14(2)12-10(7)11;1-2-5-3-6(4-8)9-7-5;1-8-2-3(6)4(5)7-8/h4-5,9,15H,3H2,1-2H3;3-4H,2H2,1H3;2H,1H3.

What are the key properties of 3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(3-ethyl-1,2-oxazol-5-yl)methanol;3-ethyl-1,2-oxazole-5-carbaldehyde?

3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(3-ethyl-1,2-oxazol-5-yl)methanol;3-ethyl-1,2-oxazole-5-carbaldehyde has a molecular weight of 698.15 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(3-ethyl-1,2-oxazol-5-yl)methanol;3-ethyl-1,2-oxazole-5-carbaldehyde is sourced from PubChem (CID 164972563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).