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

C24H27Br2I3N8O2 — CID 165018511

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

5-bromo-1-cyclobutyl-4-iodopyrazole;(5-bromo-1-cyclobutylpyrazol-4-yl)-(5-iodo-1-methylpyrazol-4-yl)methanol;5-iodo-1-methylpyrazole-4-carbaldehyde (PubChem CID 165018511) has the molecular formula C24H27Br2I3N8O2 and a molecular weight of 1000.05 g/mol. Its IUPAC name is 5-bromo-1-cyclobutyl-4-iodopyrazole;(5-bromo-1-cyclobutylpyrazol-4-yl)-(5-iodo-1-methylpyrazol-4-yl)methanol;5-iodo-1-methylpyrazole-4-carbaldehyde.

Molecular Properties

• Compound Name: 5-bromo-1-cyclobutyl-4-iodopyrazole;(5-bromo-1-cyclobutylpyrazol-4-yl)-(5-iodo-1-methylpyrazol-4-yl)methanol;5-iodo-1-methylpyrazole-4-carbaldehyde
• PubChem CID: 165018511
• Molecular Formula: C24H27Br2I3N8O2
• Molecular Weight: 1000.05 g/mol
• Exact Mass: 997.78
• IUPAC Name: 5-bromo-1-cyclobutyl-4-iodopyrazole;(5-bromo-1-cyclobutylpyrazol-4-yl)-(5-iodo-1-methylpyrazol-4-yl)methanol;5-iodo-1-methylpyrazole-4-carbaldehyde
• SMILES: Brc1c(I)cnn1C1CCC1.Cn1ncc(C(O)c2cnn(C3CCC3)c2Br)c1I.Cn1ncc(C=O)c1I
• InChI: InChI=1S/C12H14BrIN4O.C7H8BrIN2.C5H5IN2O/c1-17-12(14)9(6-15-17)10(19)8-5-16-18(11(8)13)7-3-2-4-7;8-7-6(9)4-10-11(7)5-2-1-3-5;1-8-5(6)4(3-9)2-7-8/h5-7,10,19H,2-4H2,1H3;4-5H,1-3H2;2-3H,1H3
• InChIKey: KUKAYYSTNXLELW-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 108.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1000.05
LogP ≤ 5	6.60
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-1-cyclobutyl-4-iodopyrazole;(5-bromo-1-cyclobutylpyrazol-4-yl)-(5-iodo-1-methylpyrazol-4-yl)methanol;5-iodo-1-methylpyrazole-4-carbaldehyde?

The IUPAC name of 5-bromo-1-cyclobutyl-4-iodopyrazole;(5-bromo-1-cyclobutylpyrazol-4-yl)-(5-iodo-1-methylpyrazol-4-yl)methanol;5-iodo-1-methylpyrazole-4-carbaldehyde (CID 165018511) is 5-bromo-1-cyclobutyl-4-iodopyrazole;(5-bromo-1-cyclobutylpyrazol-4-yl)-(5-iodo-1-methylpyrazol-4-yl)methanol;5-iodo-1-methylpyrazole-4-carbaldehyde.

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

The canonical SMILES for 5-bromo-1-cyclobutyl-4-iodopyrazole;(5-bromo-1-cyclobutylpyrazol-4-yl)-(5-iodo-1-methylpyrazol-4-yl)methanol;5-iodo-1-methylpyrazole-4-carbaldehyde is Brc1c(I)cnn1C1CCC1.Cn1ncc(C(O)c2cnn(C3CCC3)c2Br)c1I.Cn1ncc(C=O)c1I.

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

The InChIKey is KUKAYYSTNXLELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrIN4O.C7H8BrIN2.C5H5IN2O/c1-17-12(14)9(6-15-17)10(19)8-5-16-18(11(8)13)7-3-2-4-7;8-7-6(9)4-10-11(7)5-2-1-3-5;1-8-5(6)4(3-9)2-7-8/h5-7,10,19H,2-4H2,1H3;4-5H,1-3H2;2-3H,1H3.

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

5-bromo-1-cyclobutyl-4-iodopyrazole;(5-bromo-1-cyclobutylpyrazol-4-yl)-(5-iodo-1-methylpyrazol-4-yl)methanol;5-iodo-1-methylpyrazole-4-carbaldehyde has a molecular weight of 1000.05 g/mol, XLogP of 6.60, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-1-cyclobutyl-4-iodopyrazole;(5-bromo-1-cyclobutylpyrazol-4-yl)-(5-iodo-1-methylpyrazol-4-yl)methanol;5-iodo-1-methylpyrazole-4-carbaldehyde is sourced from PubChem (CID 165018511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).