5-iodo-1-[(2R)-oxan-2-yl]pyrazole

C8H11IN2O — CID 86330473

IUPAC5-iodo-1-[(2R)-oxan-2-yl]pyrazole
SMILESIc1ccnn1[C@H]1CCCCO1
InChIInChI=1S/C8H11IN2O/c9-7-4-5-10-11(7)8-3-1-2-6-12-8/h4-5,8H,1-3,6H2/t8-/m1/s1
InChIKeyFMLVAXQYSRRRBO-MRVPVSSYSA-N
MW278.09 g/mol
LogP2.19
Rot. Bonds1

About 5-iodo-1-[(2R)-oxan-2-yl]pyrazole

5-iodo-1-[(2R)-oxan-2-yl]pyrazole (PubChem CID 86330473) has the molecular formula C8H11IN2O and a molecular weight of 278.09 g/mol. Its IUPAC name is 5-iodo-1-[(2R)-oxan-2-yl]pyrazole.

Molecular Properties

Compound Name5-iodo-1-[(2R)-oxan-2-yl]pyrazole
PubChem CID86330473
Molecular FormulaC8H11IN2O
Molecular Weight278.09 g/mol
Exact Mass277.99
IUPAC Name5-iodo-1-[(2R)-oxan-2-yl]pyrazole
SMILESIc1ccnn1[C@H]1CCCCO1
InChIInChI=1S/C8H11IN2O/c9-7-4-5-10-11(7)8-3-1-2-6-12-8/h4-5,8H,1-3,6H2/t8-/m1/s1
InChIKeyFMLVAXQYSRRRBO-MRVPVSSYSA-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-[(2R)-oxan-2-yl]pyrazole?
The IUPAC name of 5-iodo-1-[(2R)-oxan-2-yl]pyrazole (CID 86330473) is 5-iodo-1-[(2R)-oxan-2-yl]pyrazole.
What is the SMILES notation for 5-iodo-1-[(2R)-oxan-2-yl]pyrazole?
The canonical SMILES for 5-iodo-1-[(2R)-oxan-2-yl]pyrazole is Ic1ccnn1[C@H]1CCCCO1.
What is the InChIKey of 5-iodo-1-[(2R)-oxan-2-yl]pyrazole?
The InChIKey is FMLVAXQYSRRRBO-MRVPVSSYSA-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/t8-/m1/s1.
What are the key properties of 5-iodo-1-[(2R)-oxan-2-yl]pyrazole?
5-iodo-1-[(2R)-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-[(2R)-oxan-2-yl]pyrazole is sourced from PubChem (CID 86330473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).