3-iodo-5-methoxy-1,4-dimethylpyrazole

C6H9IN2O — CID 146717650

IUPAC3-iodo-5-methoxy-1,4-dimethylpyrazole
SMILESCOc1c(C)c(I)nn1C
InChIInChI=1S/C6H9IN2O/c1-4-5(7)8-9(2)6(4)10-3/h1-3H3
InChIKeyRECIQPVUQHVHPK-UHFFFAOYSA-N
MW252.05 g/mol
LogP1.34
Rot. Bonds1

About 3-iodo-5-methoxy-1,4-dimethylpyrazole

3-iodo-5-methoxy-1,4-dimethylpyrazole (PubChem CID 146717650) has the molecular formula C6H9IN2O and a molecular weight of 252.05 g/mol. Its IUPAC name is 3-iodo-5-methoxy-1,4-dimethylpyrazole.

Molecular Properties

Compound Name3-iodo-5-methoxy-1,4-dimethylpyrazole
PubChem CID146717650
Molecular FormulaC6H9IN2O
Molecular Weight252.05 g/mol
Exact Mass251.98
IUPAC Name3-iodo-5-methoxy-1,4-dimethylpyrazole
SMILESCOc1c(C)c(I)nn1C
InChIInChI=1S/C6H9IN2O/c1-4-5(7)8-9(2)6(4)10-3/h1-3H3
InChIKeyRECIQPVUQHVHPK-UHFFFAOYSA-N
XLogP1.34
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.05
LogP ≤ 51.34
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 3-iodo-5-methoxy-1,4-dimethylpyrazole?
The IUPAC name of 3-iodo-5-methoxy-1,4-dimethylpyrazole (CID 146717650) is 3-iodo-5-methoxy-1,4-dimethylpyrazole.
What is the SMILES notation for 3-iodo-5-methoxy-1,4-dimethylpyrazole?
The canonical SMILES for 3-iodo-5-methoxy-1,4-dimethylpyrazole is COc1c(C)c(I)nn1C.
What is the InChIKey of 3-iodo-5-methoxy-1,4-dimethylpyrazole?
The InChIKey is RECIQPVUQHVHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9IN2O/c1-4-5(7)8-9(2)6(4)10-3/h1-3H3.
What are the key properties of 3-iodo-5-methoxy-1,4-dimethylpyrazole?
3-iodo-5-methoxy-1,4-dimethylpyrazole has a molecular weight of 252.05 g/mol, XLogP of 1.34, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-5-methoxy-1,4-dimethylpyrazole is sourced from PubChem (CID 146717650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).