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

C20H23Br2I3N8O2 — CID 165071033

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

3-bromo-1-ethyl-4-iodopyrazole;(3-bromo-1-ethylpyrazol-4-yl)-(3-iodo-1-methylpyrazol-4-yl)methanol;3-iodo-1-methylpyrazole-4-carbaldehyde (PubChem CID 165071033) has the molecular formula C20H23Br2I3N8O2 and a molecular weight of 947.98 g/mol. Its IUPAC name is 3-bromo-1-ethyl-4-iodopyrazole;(3-bromo-1-ethylpyrazol-4-yl)-(3-iodo-1-methylpyrazol-4-yl)methanol;3-iodo-1-methylpyrazole-4-carbaldehyde.

Molecular Properties

• Compound Name: 3-bromo-1-ethyl-4-iodopyrazole;(3-bromo-1-ethylpyrazol-4-yl)-(3-iodo-1-methylpyrazol-4-yl)methanol;3-iodo-1-methylpyrazole-4-carbaldehyde
• PubChem CID: 165071033
• Molecular Formula: C20H23Br2I3N8O2
• Molecular Weight: 947.98 g/mol
• Exact Mass: 945.74
• IUPAC Name: 3-bromo-1-ethyl-4-iodopyrazole;(3-bromo-1-ethylpyrazol-4-yl)-(3-iodo-1-methylpyrazol-4-yl)methanol;3-iodo-1-methylpyrazole-4-carbaldehyde
• SMILES: CCn1cc(C(O)c2cn(C)nc2I)c(Br)n1.CCn1cc(I)c(Br)n1.Cn1cc(C=O)c(I)n1
• InChI: InChI=1S/C10H12BrIN4O.C5H6BrIN2.C5H5IN2O/c1-3-16-5-6(9(11)13-16)8(17)7-4-15(2)14-10(7)12;1-2-9-3-4(7)5(6)8-9;1-8-2-4(3-9)5(6)7-8/h4-5,8,17H,3H2,1-2H3;3H,2H2,1H3;2-3H,1H3
• InChIKey: STKKEFJYFMVMDZ-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 108.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	947.98
LogP ≤ 5	5.19
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-ethyl-4-iodopyrazole;(3-bromo-1-ethylpyrazol-4-yl)-(3-iodo-1-methylpyrazol-4-yl)methanol;3-iodo-1-methylpyrazole-4-carbaldehyde?

The IUPAC name of 3-bromo-1-ethyl-4-iodopyrazole;(3-bromo-1-ethylpyrazol-4-yl)-(3-iodo-1-methylpyrazol-4-yl)methanol;3-iodo-1-methylpyrazole-4-carbaldehyde (CID 165071033) is 3-bromo-1-ethyl-4-iodopyrazole;(3-bromo-1-ethylpyrazol-4-yl)-(3-iodo-1-methylpyrazol-4-yl)methanol;3-iodo-1-methylpyrazole-4-carbaldehyde.

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

The canonical SMILES for 3-bromo-1-ethyl-4-iodopyrazole;(3-bromo-1-ethylpyrazol-4-yl)-(3-iodo-1-methylpyrazol-4-yl)methanol;3-iodo-1-methylpyrazole-4-carbaldehyde is CCn1cc(C(O)c2cn(C)nc2I)c(Br)n1.CCn1cc(I)c(Br)n1.Cn1cc(C=O)c(I)n1.

What is the InChIKey of 3-bromo-1-ethyl-4-iodopyrazole;(3-bromo-1-ethylpyrazol-4-yl)-(3-iodo-1-methylpyrazol-4-yl)methanol;3-iodo-1-methylpyrazole-4-carbaldehyde?

The InChIKey is STKKEFJYFMVMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrIN4O.C5H6BrIN2.C5H5IN2O/c1-3-16-5-6(9(11)13-16)8(17)7-4-15(2)14-10(7)12;1-2-9-3-4(7)5(6)8-9;1-8-2-4(3-9)5(6)7-8/h4-5,8,17H,3H2,1-2H3;3H,2H2,1H3;2-3H,1H3.

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

3-bromo-1-ethyl-4-iodopyrazole;(3-bromo-1-ethylpyrazol-4-yl)-(3-iodo-1-methylpyrazol-4-yl)methanol;3-iodo-1-methylpyrazole-4-carbaldehyde has a molecular weight of 947.98 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-1-ethyl-4-iodopyrazole;(3-bromo-1-ethylpyrazol-4-yl)-(3-iodo-1-methylpyrazol-4-yl)methanol;3-iodo-1-methylpyrazole-4-carbaldehyde is sourced from PubChem (CID 165071033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).