3-iodo-1-(oxan-4-yl)pyrazole

C8H11IN2O — CID 79788050

IUPAC3-iodo-1-(oxan-4-yl)pyrazole
SMILESIc1ccn(C2CCOCC2)n1
InChIInChI=1S/C8H11IN2O/c9-8-1-4-11(10-8)7-2-5-12-6-3-7/h1,4,7H,2-3,5-6H2
InChIKeyJPZBWUVYDFTMCM-UHFFFAOYSA-N
MW278.09 g/mol
LogP1.84
Rot. Bonds1

About 3-iodo-1-(oxan-4-yl)pyrazole

3-iodo-1-(oxan-4-yl)pyrazole (PubChem CID 79788050) has the molecular formula C8H11IN2O and a molecular weight of 278.09 g/mol. Its IUPAC name is 3-iodo-1-(oxan-4-yl)pyrazole.

Molecular Properties

Compound Name3-iodo-1-(oxan-4-yl)pyrazole
PubChem CID79788050
Molecular FormulaC8H11IN2O
Molecular Weight278.09 g/mol
Exact Mass277.99
IUPAC Name3-iodo-1-(oxan-4-yl)pyrazole
SMILESIc1ccn(C2CCOCC2)n1
InChIInChI=1S/C8H11IN2O/c9-8-1-4-11(10-8)7-2-5-12-6-3-7/h1,4,7H,2-3,5-6H2
InChIKeyJPZBWUVYDFTMCM-UHFFFAOYSA-N
XLogP1.84
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 ≤ 51.84
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-1-(oxan-4-yl)pyrazole?
The IUPAC name of 3-iodo-1-(oxan-4-yl)pyrazole (CID 79788050) is 3-iodo-1-(oxan-4-yl)pyrazole.
What is the SMILES notation for 3-iodo-1-(oxan-4-yl)pyrazole?
The canonical SMILES for 3-iodo-1-(oxan-4-yl)pyrazole is Ic1ccn(C2CCOCC2)n1.
What is the InChIKey of 3-iodo-1-(oxan-4-yl)pyrazole?
The InChIKey is JPZBWUVYDFTMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11IN2O/c9-8-1-4-11(10-8)7-2-5-12-6-3-7/h1,4,7H,2-3,5-6H2.
What are the key properties of 3-iodo-1-(oxan-4-yl)pyrazole?
3-iodo-1-(oxan-4-yl)pyrazole has a molecular weight of 278.09 g/mol, XLogP of 1.84, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-1-(oxan-4-yl)pyrazole is sourced from PubChem (CID 79788050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).