5-ethoxy-4-iodo-1-methylpyrazole

C6H9IN2O — CID 143937112

IUPAC5-ethoxy-4-iodo-1-methylpyrazole
SMILESCCOc1c(I)cnn1C
InChIInChI=1S/C6H9IN2O/c1-3-10-6-5(7)4-8-9(6)2/h4H,3H2,1-2H3
InChIKeyKZYYIWGAJLULJB-UHFFFAOYSA-N
MW252.05 g/mol
LogP1.42
Rot. Bonds2

About 5-ethoxy-4-iodo-1-methylpyrazole

5-ethoxy-4-iodo-1-methylpyrazole (PubChem CID 143937112) has the molecular formula C6H9IN2O and a molecular weight of 252.05 g/mol. Its IUPAC name is 5-ethoxy-4-iodo-1-methylpyrazole.

Molecular Properties

Compound Name5-ethoxy-4-iodo-1-methylpyrazole
PubChem CID143937112
Molecular FormulaC6H9IN2O
Molecular Weight252.05 g/mol
Exact Mass251.98
IUPAC Name5-ethoxy-4-iodo-1-methylpyrazole
SMILESCCOc1c(I)cnn1C
InChIInChI=1S/C6H9IN2O/c1-3-10-6-5(7)4-8-9(6)2/h4H,3H2,1-2H3
InChIKeyKZYYIWGAJLULJB-UHFFFAOYSA-N
XLogP1.42
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.05
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-ethoxy-4-iodo-1-methylpyrazole?
The IUPAC name of 5-ethoxy-4-iodo-1-methylpyrazole (CID 143937112) is 5-ethoxy-4-iodo-1-methylpyrazole.
What is the SMILES notation for 5-ethoxy-4-iodo-1-methylpyrazole?
The canonical SMILES for 5-ethoxy-4-iodo-1-methylpyrazole is CCOc1c(I)cnn1C.
What is the InChIKey of 5-ethoxy-4-iodo-1-methylpyrazole?
The InChIKey is KZYYIWGAJLULJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9IN2O/c1-3-10-6-5(7)4-8-9(6)2/h4H,3H2,1-2H3.
What are the key properties of 5-ethoxy-4-iodo-1-methylpyrazole?
5-ethoxy-4-iodo-1-methylpyrazole has a molecular weight of 252.05 g/mol, XLogP of 1.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-4-iodo-1-methylpyrazole is sourced from PubChem (CID 143937112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).