1-ethyl-3-iodo-5-methoxypyrazole

C6H9IN2O — CID 162723705

IUPAC1-ethyl-3-iodo-5-methoxypyrazole
SMILESCCn1nc(I)cc1OC
InChIInChI=1S/C6H9IN2O/c1-3-9-6(10-2)4-5(7)8-9/h4H,3H2,1-2H3
InChIKeyKBMNFPWZSVHIGZ-UHFFFAOYSA-N
MW252.05 g/mol
LogP1.52
Rot. Bonds2

About 1-ethyl-3-iodo-5-methoxypyrazole

1-ethyl-3-iodo-5-methoxypyrazole (PubChem CID 162723705) has the molecular formula C6H9IN2O and a molecular weight of 252.05 g/mol. Its IUPAC name is 1-ethyl-3-iodo-5-methoxypyrazole.

Molecular Properties

Compound Name1-ethyl-3-iodo-5-methoxypyrazole
PubChem CID162723705
Molecular FormulaC6H9IN2O
Molecular Weight252.05 g/mol
Exact Mass251.98
IUPAC Name1-ethyl-3-iodo-5-methoxypyrazole
SMILESCCn1nc(I)cc1OC
InChIInChI=1S/C6H9IN2O/c1-3-9-6(10-2)4-5(7)8-9/h4H,3H2,1-2H3
InChIKeyKBMNFPWZSVHIGZ-UHFFFAOYSA-N
XLogP1.52
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 ≤ 51.52
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 1-ethyl-3-iodo-5-methoxypyrazole?
The IUPAC name of 1-ethyl-3-iodo-5-methoxypyrazole (CID 162723705) is 1-ethyl-3-iodo-5-methoxypyrazole.
What is the SMILES notation for 1-ethyl-3-iodo-5-methoxypyrazole?
The canonical SMILES for 1-ethyl-3-iodo-5-methoxypyrazole is CCn1nc(I)cc1OC.
What is the InChIKey of 1-ethyl-3-iodo-5-methoxypyrazole?
The InChIKey is KBMNFPWZSVHIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9IN2O/c1-3-9-6(10-2)4-5(7)8-9/h4H,3H2,1-2H3.
What are the key properties of 1-ethyl-3-iodo-5-methoxypyrazole?
1-ethyl-3-iodo-5-methoxypyrazole has a molecular weight of 252.05 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-iodo-5-methoxypyrazole is sourced from PubChem (CID 162723705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).