5-iodo-1-(oxan-2-yl)pyrazole

C8H11IN2O — CID 54759103

IUPAC5-iodo-1-(oxan-2-yl)pyrazole
SMILESIc1ccnn1C1CCCCO1
InChIInChI=1S/C8H11IN2O/c9-7-4-5-10-11(7)8-3-1-2-6-12-8/h4-5,8H,1-3,6H2
InChIKeyFMLVAXQYSRRRBO-UHFFFAOYSA-N
MW278.09 g/mol
LogP2.19
Rot. Bonds1

About 5-iodo-1-(oxan-2-yl)pyrazole

5-iodo-1-(oxan-2-yl)pyrazole (PubChem CID 54759103) has the molecular formula C8H11IN2O and a molecular weight of 278.09 g/mol. Its IUPAC name is 5-iodo-1-(oxan-2-yl)pyrazole.

Molecular Properties

Compound Name5-iodo-1-(oxan-2-yl)pyrazole
PubChem CID54759103
Molecular FormulaC8H11IN2O
Molecular Weight278.09 g/mol
Exact Mass277.99
IUPAC Name5-iodo-1-(oxan-2-yl)pyrazole
SMILESIc1ccnn1C1CCCCO1
InChIInChI=1S/C8H11IN2O/c9-7-4-5-10-11(7)8-3-1-2-6-12-8/h4-5,8H,1-3,6H2
InChIKeyFMLVAXQYSRRRBO-UHFFFAOYSA-N
XLogP2.19
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.09
LogP ≤ 52.19
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-iodo-1-(oxan-2-yl)pyrazole?
The IUPAC name of 5-iodo-1-(oxan-2-yl)pyrazole (CID 54759103) is 5-iodo-1-(oxan-2-yl)pyrazole.
What is the SMILES notation for 5-iodo-1-(oxan-2-yl)pyrazole?
The canonical SMILES for 5-iodo-1-(oxan-2-yl)pyrazole is Ic1ccnn1C1CCCCO1.
What is the InChIKey of 5-iodo-1-(oxan-2-yl)pyrazole?
The InChIKey is FMLVAXQYSRRRBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11IN2O/c9-7-4-5-10-11(7)8-3-1-2-6-12-8/h4-5,8H,1-3,6H2.
What are the key properties of 5-iodo-1-(oxan-2-yl)pyrazole?
5-iodo-1-(oxan-2-yl)pyrazole has a molecular weight of 278.09 g/mol, XLogP of 2.19, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-1-(oxan-2-yl)pyrazole is sourced from PubChem (CID 54759103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).