1-ethyl-5-iodo-4-methylpyrazole

C6H9IN2 — CID 59435429

IUPAC1-ethyl-5-iodo-4-methylpyrazole
SMILESCCn1ncc(C)c1I
InChIInChI=1S/C6H9IN2/c1-3-9-6(7)5(2)4-8-9/h4H,3H2,1-2H3
InChIKeyLFNCYQUIPWZKQI-UHFFFAOYSA-N
MW236.06 g/mol
LogP1.82
Rot. Bonds1

About 1-ethyl-5-iodo-4-methylpyrazole

1-ethyl-5-iodo-4-methylpyrazole (PubChem CID 59435429) has the molecular formula C6H9IN2 and a molecular weight of 236.06 g/mol. Its IUPAC name is 1-ethyl-5-iodo-4-methylpyrazole.

Molecular Properties

Compound Name1-ethyl-5-iodo-4-methylpyrazole
PubChem CID59435429
Molecular FormulaC6H9IN2
Molecular Weight236.06 g/mol
Exact Mass235.98
IUPAC Name1-ethyl-5-iodo-4-methylpyrazole
SMILESCCn1ncc(C)c1I
InChIInChI=1S/C6H9IN2/c1-3-9-6(7)5(2)4-8-9/h4H,3H2,1-2H3
InChIKeyLFNCYQUIPWZKQI-UHFFFAOYSA-N
XLogP1.82
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.06
LogP ≤ 51.82
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 1-ethyl-5-iodo-4-methylpyrazole?
The IUPAC name of 1-ethyl-5-iodo-4-methylpyrazole (CID 59435429) is 1-ethyl-5-iodo-4-methylpyrazole.
What is the SMILES notation for 1-ethyl-5-iodo-4-methylpyrazole?
The canonical SMILES for 1-ethyl-5-iodo-4-methylpyrazole is CCn1ncc(C)c1I.
What is the InChIKey of 1-ethyl-5-iodo-4-methylpyrazole?
The InChIKey is LFNCYQUIPWZKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9IN2/c1-3-9-6(7)5(2)4-8-9/h4H,3H2,1-2H3.
What are the key properties of 1-ethyl-5-iodo-4-methylpyrazole?
1-ethyl-5-iodo-4-methylpyrazole has a molecular weight of 236.06 g/mol, XLogP of 1.82, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-iodo-4-methylpyrazole is sourced from PubChem (CID 59435429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).