5-bromo-3-iodo-1-methylpyrazole

C4H4BrIN2 — CID 155821264

IUPAC5-bromo-3-iodo-1-methylpyrazole
SMILESCn1nc(I)cc1Br
InChIInChI=1S/C4H4BrIN2/c1-8-3(5)2-4(6)7-8/h2H,1H3
InChIKeyMOVXAQZUCYBONX-UHFFFAOYSA-N
MW286.90 g/mol
LogP1.79
Rot. Bonds

About 5-bromo-3-iodo-1-methylpyrazole

5-bromo-3-iodo-1-methylpyrazole (PubChem CID 155821264) has the molecular formula C4H4BrIN2 and a molecular weight of 286.90 g/mol. Its IUPAC name is 5-bromo-3-iodo-1-methylpyrazole.

Molecular Properties

Compound Name5-bromo-3-iodo-1-methylpyrazole
PubChem CID155821264
Molecular FormulaC4H4BrIN2
Molecular Weight286.90 g/mol
Exact Mass285.86
IUPAC Name5-bromo-3-iodo-1-methylpyrazole
SMILESCn1nc(I)cc1Br
InChIInChI=1S/C4H4BrIN2/c1-8-3(5)2-4(6)7-8/h2H,1H3
InChIKeyMOVXAQZUCYBONX-UHFFFAOYSA-N
XLogP1.79
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.90
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-iodo-1-methylpyrazole?
The IUPAC name of 5-bromo-3-iodo-1-methylpyrazole (CID 155821264) is 5-bromo-3-iodo-1-methylpyrazole.
What is the SMILES notation for 5-bromo-3-iodo-1-methylpyrazole?
The canonical SMILES for 5-bromo-3-iodo-1-methylpyrazole is Cn1nc(I)cc1Br.
What is the InChIKey of 5-bromo-3-iodo-1-methylpyrazole?
The InChIKey is MOVXAQZUCYBONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4BrIN2/c1-8-3(5)2-4(6)7-8/h2H,1H3.
What are the key properties of 5-bromo-3-iodo-1-methylpyrazole?
5-bromo-3-iodo-1-methylpyrazole has a molecular weight of 286.90 g/mol, XLogP of 1.79, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-iodo-1-methylpyrazole is sourced from PubChem (CID 155821264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).