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

C22H29Br2IN8O2 — CID 165042534

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

3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(3-ethyl-1-methylpyrazol-5-yl)methanol;3-ethyl-1-methylpyrazole-5-carbaldehyde (PubChem CID 165042534) has the molecular formula C22H29Br2IN8O2 and a molecular weight of 724.24 g/mol. Its IUPAC name is 3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(3-ethyl-1-methylpyrazol-5-yl)methanol;3-ethyl-1-methylpyrazole-5-carbaldehyde.

Molecular Properties

• Compound Name: 3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(3-ethyl-1-methylpyrazol-5-yl)methanol;3-ethyl-1-methylpyrazole-5-carbaldehyde
• PubChem CID: 165042534
• Molecular Formula: C22H29Br2IN8O2
• Molecular Weight: 724.24 g/mol
• Exact Mass: 721.98
• IUPAC Name: 3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(3-ethyl-1-methylpyrazol-5-yl)methanol;3-ethyl-1-methylpyrazole-5-carbaldehyde
• SMILES: CCc1cc(C(O)c2cn(C)nc2Br)n(C)n1.CCc1cc(C=O)n(C)n1.Cn1cc(I)c(Br)n1
• InChI: InChI=1S/C11H15BrN4O.C7H10N2O.C4H4BrIN2/c1-4-7-5-9(16(3)13-7)10(17)8-6-15(2)14-11(8)12;1-3-6-4-7(5-10)9(2)8-6;1-8-2-3(6)4(5)7-8/h5-6,10,17H,4H2,1-3H3;4-5H,3H2,1-2H3;2H,1H3
• InChIKey: OIZMDEVJOAVKOO-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 108.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	724.24
LogP ≤ 5	4.14
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-methylpyrazol-5-yl)methanol;3-ethyl-1-methylpyrazole-5-carbaldehyde?

The IUPAC name of 3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(3-ethyl-1-methylpyrazol-5-yl)methanol;3-ethyl-1-methylpyrazole-5-carbaldehyde (CID 165042534) is 3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(3-ethyl-1-methylpyrazol-5-yl)methanol;3-ethyl-1-methylpyrazole-5-carbaldehyde.

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

The canonical SMILES for 3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(3-ethyl-1-methylpyrazol-5-yl)methanol;3-ethyl-1-methylpyrazole-5-carbaldehyde is CCc1cc(C(O)c2cn(C)nc2Br)n(C)n1.CCc1cc(C=O)n(C)n1.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-methylpyrazol-5-yl)methanol;3-ethyl-1-methylpyrazole-5-carbaldehyde?

The InChIKey is OIZMDEVJOAVKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN4O.C7H10N2O.C4H4BrIN2/c1-4-7-5-9(16(3)13-7)10(17)8-6-15(2)14-11(8)12;1-3-6-4-7(5-10)9(2)8-6;1-8-2-3(6)4(5)7-8/h5-6,10,17H,4H2,1-3H3;4-5H,3H2,1-2H3;2H,1H3.

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

3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(3-ethyl-1-methylpyrazol-5-yl)methanol;3-ethyl-1-methylpyrazole-5-carbaldehyde has a molecular weight of 724.24 g/mol, XLogP of 4.14, 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-methylpyrazol-5-yl)methanol;3-ethyl-1-methylpyrazole-5-carbaldehyde is sourced from PubChem (CID 165042534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).