3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(1,3-diethylpyrazol-4-yl)methanol;1,3-diethylpyrazole-4-carbaldehyde

C24H33Br2IN8O2 — CID 165096380

About 3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(1,3-diethylpyrazol-4-yl)methanol;1,3-diethylpyrazole-4-carbaldehyde

3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(1,3-diethylpyrazol-4-yl)methanol;1,3-diethylpyrazole-4-carbaldehyde (PubChem CID 165096380) has the molecular formula C24H33Br2IN8O2 and a molecular weight of 752.29 g/mol. Its IUPAC name is 3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(1,3-diethylpyrazol-4-yl)methanol;1,3-diethylpyrazole-4-carbaldehyde.

Molecular Properties

• Compound Name: 3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(1,3-diethylpyrazol-4-yl)methanol;1,3-diethylpyrazole-4-carbaldehyde
• PubChem CID: 165096380
• Molecular Formula: C24H33Br2IN8O2
• Molecular Weight: 752.29 g/mol
• Exact Mass: 750.01
• IUPAC Name: 3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(1,3-diethylpyrazol-4-yl)methanol;1,3-diethylpyrazole-4-carbaldehyde
• SMILES: CCc1nn(CC)cc1C(O)c1cn(C)nc1Br.CCc1nn(CC)cc1C=O.Cn1cc(I)c(Br)n1
• InChI: InChI=1S/C12H17BrN4O.C8H12N2O.C4H4BrIN2/c1-4-10-8(7-17(5-2)14-10)11(18)9-6-16(3)15-12(9)13;1-3-8-7(6-11)5-10(4-2)9-8;1-8-2-3(6)4(5)7-8/h6-7,11,18H,4-5H2,1-3H3;5-6H,3-4H2,1-2H3;2H,1H3
• InChIKey: XOVFSGUGBCLWNO-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 108.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.29
LogP ≤ 5	5.11
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)-(1,3-diethylpyrazol-4-yl)methanol;1,3-diethylpyrazole-4-carbaldehyde?

The IUPAC name of 3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(1,3-diethylpyrazol-4-yl)methanol;1,3-diethylpyrazole-4-carbaldehyde (CID 165096380) is 3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(1,3-diethylpyrazol-4-yl)methanol;1,3-diethylpyrazole-4-carbaldehyde.

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

The canonical SMILES for 3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(1,3-diethylpyrazol-4-yl)methanol;1,3-diethylpyrazole-4-carbaldehyde is CCc1nn(CC)cc1C(O)c1cn(C)nc1Br.CCc1nn(CC)cc1C=O.Cn1cc(I)c(Br)n1.

What is the InChIKey of 3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(1,3-diethylpyrazol-4-yl)methanol;1,3-diethylpyrazole-4-carbaldehyde?

The InChIKey is XOVFSGUGBCLWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN4O.C8H12N2O.C4H4BrIN2/c1-4-10-8(7-17(5-2)14-10)11(18)9-6-16(3)15-12(9)13;1-3-8-7(6-11)5-10(4-2)9-8;1-8-2-3(6)4(5)7-8/h6-7,11,18H,4-5H2,1-3H3;5-6H,3-4H2,1-2H3;2H,1H3.

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

3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(1,3-diethylpyrazol-4-yl)methanol;1,3-diethylpyrazole-4-carbaldehyde has a molecular weight of 752.29 g/mol, XLogP of 5.11, 7 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)-(1,3-diethylpyrazol-4-yl)methanol;1,3-diethylpyrazole-4-carbaldehyde is sourced from PubChem (CID 165096380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).