3-bromo-1-methylpyrazole-4-carbaldehyde;(3-bromo-1-methylpyrazol-4-yl)-[1-(2-methylpropyl)pyrazol-4-yl]methanol;4-iodo-1-(2-methylpropyl)pyrazole

C24H33Br2IN8O2 — CID 165057576

About 3-bromo-1-methylpyrazole-4-carbaldehyde;(3-bromo-1-methylpyrazol-4-yl)-[1-(2-methylpropyl)pyrazol-4-yl]methanol;4-iodo-1-(2-methylpropyl)pyrazole

3-bromo-1-methylpyrazole-4-carbaldehyde;(3-bromo-1-methylpyrazol-4-yl)-[1-(2-methylpropyl)pyrazol-4-yl]methanol;4-iodo-1-(2-methylpropyl)pyrazole (PubChem CID 165057576) has the molecular formula C24H33Br2IN8O2 and a molecular weight of 752.29 g/mol. Its IUPAC name is 3-bromo-1-methylpyrazole-4-carbaldehyde;(3-bromo-1-methylpyrazol-4-yl)-[1-(2-methylpropyl)pyrazol-4-yl]methanol;4-iodo-1-(2-methylpropyl)pyrazole.

Molecular Properties

• Compound Name: 3-bromo-1-methylpyrazole-4-carbaldehyde;(3-bromo-1-methylpyrazol-4-yl)-[1-(2-methylpropyl)pyrazol-4-yl]methanol;4-iodo-1-(2-methylpropyl)pyrazole
• PubChem CID: 165057576
• Molecular Formula: C24H33Br2IN8O2
• Molecular Weight: 752.29 g/mol
• Exact Mass: 750.01
• IUPAC Name: 3-bromo-1-methylpyrazole-4-carbaldehyde;(3-bromo-1-methylpyrazol-4-yl)-[1-(2-methylpropyl)pyrazol-4-yl]methanol;4-iodo-1-(2-methylpropyl)pyrazole
• SMILES: CC(C)Cn1cc(C(O)c2cn(C)nc2Br)cn1.CC(C)Cn1cc(I)cn1.Cn1cc(C=O)c(Br)n1
• InChI: InChI=1S/C12H17BrN4O.C7H11IN2.C5H5BrN2O/c1-8(2)5-17-6-9(4-14-17)11(18)10-7-16(3)15-12(10)13;1-6(2)4-10-5-7(8)3-9-10;1-8-2-4(3-9)5(6)7-8/h4,6-8,11,18H,5H2,1-3H3;3,5-6H,4H2,1-2H3;2-3H,1H3
• InChIKey: QRGACPAAKKSZHE-UHFFFAOYSA-N
• XLogP: 5.26
• 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	5.26
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-1-methylpyrazole-4-carbaldehyde;(3-bromo-1-methylpyrazol-4-yl)-[1-(2-methylpropyl)pyrazol-4-yl]methanol;4-iodo-1-(2-methylpropyl)pyrazole?

The IUPAC name of 3-bromo-1-methylpyrazole-4-carbaldehyde;(3-bromo-1-methylpyrazol-4-yl)-[1-(2-methylpropyl)pyrazol-4-yl]methanol;4-iodo-1-(2-methylpropyl)pyrazole (CID 165057576) is 3-bromo-1-methylpyrazole-4-carbaldehyde;(3-bromo-1-methylpyrazol-4-yl)-[1-(2-methylpropyl)pyrazol-4-yl]methanol;4-iodo-1-(2-methylpropyl)pyrazole.

What is the SMILES notation for 3-bromo-1-methylpyrazole-4-carbaldehyde;(3-bromo-1-methylpyrazol-4-yl)-[1-(2-methylpropyl)pyrazol-4-yl]methanol;4-iodo-1-(2-methylpropyl)pyrazole?

The canonical SMILES for 3-bromo-1-methylpyrazole-4-carbaldehyde;(3-bromo-1-methylpyrazol-4-yl)-[1-(2-methylpropyl)pyrazol-4-yl]methanol;4-iodo-1-(2-methylpropyl)pyrazole is CC(C)Cn1cc(C(O)c2cn(C)nc2Br)cn1.CC(C)Cn1cc(I)cn1.Cn1cc(C=O)c(Br)n1.

What is the InChIKey of 3-bromo-1-methylpyrazole-4-carbaldehyde;(3-bromo-1-methylpyrazol-4-yl)-[1-(2-methylpropyl)pyrazol-4-yl]methanol;4-iodo-1-(2-methylpropyl)pyrazole?

The InChIKey is QRGACPAAKKSZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN4O.C7H11IN2.C5H5BrN2O/c1-8(2)5-17-6-9(4-14-17)11(18)10-7-16(3)15-12(10)13;1-6(2)4-10-5-7(8)3-9-10;1-8-2-4(3-9)5(6)7-8/h4,6-8,11,18H,5H2,1-3H3;3,5-6H,4H2,1-2H3;2-3H,1H3.

What are the key properties of 3-bromo-1-methylpyrazole-4-carbaldehyde;(3-bromo-1-methylpyrazol-4-yl)-[1-(2-methylpropyl)pyrazol-4-yl]methanol;4-iodo-1-(2-methylpropyl)pyrazole?

3-bromo-1-methylpyrazole-4-carbaldehyde;(3-bromo-1-methylpyrazol-4-yl)-[1-(2-methylpropyl)pyrazol-4-yl]methanol;4-iodo-1-(2-methylpropyl)pyrazole has a molecular weight of 752.29 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-1-methylpyrazole-4-carbaldehyde;(3-bromo-1-methylpyrazol-4-yl)-[1-(2-methylpropyl)pyrazol-4-yl]methanol;4-iodo-1-(2-methylpropyl)pyrazole is sourced from PubChem (CID 165057576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).