3-bromo-1-ethyl-4-[(3-iodo-1-methylpyrazol-4-yl)methyl]pyrazole;(3-bromo-1-ethylpyrazol-4-yl)-(3-iodo-1-methylpyrazol-4-yl)methanol

C20H24Br2I2N8O — CID 165016710

About 3-bromo-1-ethyl-4-[(3-iodo-1-methylpyrazol-4-yl)methyl]pyrazole;(3-bromo-1-ethylpyrazol-4-yl)-(3-iodo-1-methylpyrazol-4-yl)methanol

3-bromo-1-ethyl-4-[(3-iodo-1-methylpyrazol-4-yl)methyl]pyrazole;(3-bromo-1-ethylpyrazol-4-yl)-(3-iodo-1-methylpyrazol-4-yl)methanol (PubChem CID 165016710) has the molecular formula C20H24Br2I2N8O and a molecular weight of 806.08 g/mol. Its IUPAC name is 3-bromo-1-ethyl-4-[(3-iodo-1-methylpyrazol-4-yl)methyl]pyrazole;(3-bromo-1-ethylpyrazol-4-yl)-(3-iodo-1-methylpyrazol-4-yl)methanol.

Molecular Properties

• Compound Name: 3-bromo-1-ethyl-4-[(3-iodo-1-methylpyrazol-4-yl)methyl]pyrazole;(3-bromo-1-ethylpyrazol-4-yl)-(3-iodo-1-methylpyrazol-4-yl)methanol
• PubChem CID: 165016710
• Molecular Formula: C20H24Br2I2N8O
• Molecular Weight: 806.08 g/mol
• Exact Mass: 803.85
• IUPAC Name: 3-bromo-1-ethyl-4-[(3-iodo-1-methylpyrazol-4-yl)methyl]pyrazole;(3-bromo-1-ethylpyrazol-4-yl)-(3-iodo-1-methylpyrazol-4-yl)methanol
• SMILES: CCn1cc(C(O)c2cn(C)nc2I)c(Br)n1.CCn1cc(Cc2cn(C)nc2I)c(Br)n1
• InChI: InChI=1S/C10H12BrIN4O.C10H12BrIN4/c1-3-16-5-6(9(11)13-16)8(17)7-4-15(2)14-10(7)12;1-3-16-6-7(9(11)13-16)4-8-5-15(2)14-10(8)12/h4-5,8,17H,3H2,1-2H3;5-6H,3-4H2,1-2H3
• InChIKey: KNOWSNVBVXNWIK-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 91.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	806.08
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-ethyl-4-[(3-iodo-1-methylpyrazol-4-yl)methyl]pyrazole;(3-bromo-1-ethylpyrazol-4-yl)-(3-iodo-1-methylpyrazol-4-yl)methanol?

The IUPAC name of 3-bromo-1-ethyl-4-[(3-iodo-1-methylpyrazol-4-yl)methyl]pyrazole;(3-bromo-1-ethylpyrazol-4-yl)-(3-iodo-1-methylpyrazol-4-yl)methanol (CID 165016710) is 3-bromo-1-ethyl-4-[(3-iodo-1-methylpyrazol-4-yl)methyl]pyrazole;(3-bromo-1-ethylpyrazol-4-yl)-(3-iodo-1-methylpyrazol-4-yl)methanol.

What is the SMILES notation for 3-bromo-1-ethyl-4-[(3-iodo-1-methylpyrazol-4-yl)methyl]pyrazole;(3-bromo-1-ethylpyrazol-4-yl)-(3-iodo-1-methylpyrazol-4-yl)methanol?

The canonical SMILES for 3-bromo-1-ethyl-4-[(3-iodo-1-methylpyrazol-4-yl)methyl]pyrazole;(3-bromo-1-ethylpyrazol-4-yl)-(3-iodo-1-methylpyrazol-4-yl)methanol is CCn1cc(C(O)c2cn(C)nc2I)c(Br)n1.CCn1cc(Cc2cn(C)nc2I)c(Br)n1.

What is the InChIKey of 3-bromo-1-ethyl-4-[(3-iodo-1-methylpyrazol-4-yl)methyl]pyrazole;(3-bromo-1-ethylpyrazol-4-yl)-(3-iodo-1-methylpyrazol-4-yl)methanol?

The InChIKey is KNOWSNVBVXNWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrIN4O.C10H12BrIN4/c1-3-16-5-6(9(11)13-16)8(17)7-4-15(2)14-10(7)12;1-3-16-6-7(9(11)13-16)4-8-5-15(2)14-10(8)12/h4-5,8,17H,3H2,1-2H3;5-6H,3-4H2,1-2H3.

What are the key properties of 3-bromo-1-ethyl-4-[(3-iodo-1-methylpyrazol-4-yl)methyl]pyrazole;(3-bromo-1-ethylpyrazol-4-yl)-(3-iodo-1-methylpyrazol-4-yl)methanol?

3-bromo-1-ethyl-4-[(3-iodo-1-methylpyrazol-4-yl)methyl]pyrazole;(3-bromo-1-ethylpyrazol-4-yl)-(3-iodo-1-methylpyrazol-4-yl)methanol has a molecular weight of 806.08 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-1-ethyl-4-[(3-iodo-1-methylpyrazol-4-yl)methyl]pyrazole;(3-bromo-1-ethylpyrazol-4-yl)-(3-iodo-1-methylpyrazol-4-yl)methanol is sourced from PubChem (CID 165016710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).