3-iodo-1-(oxetan-3-yl)pyrazole

C6H7IN2O — CID 67342544

IUPAC3-iodo-1-(oxetan-3-yl)pyrazole
SMILESIc1ccn(C2COC2)n1
InChIInChI=1S/C6H7IN2O/c7-6-1-2-9(8-6)5-3-10-4-5/h1-2,5H,3-4H2
InChIKeyMSPWYXPROWLRKF-UHFFFAOYSA-N
MW250.04 g/mol
LogP1.06
Rot. Bonds1

About 3-iodo-1-(oxetan-3-yl)pyrazole

3-iodo-1-(oxetan-3-yl)pyrazole (PubChem CID 67342544) has the molecular formula C6H7IN2O and a molecular weight of 250.04 g/mol. Its IUPAC name is 3-iodo-1-(oxetan-3-yl)pyrazole.

Molecular Properties

Compound Name3-iodo-1-(oxetan-3-yl)pyrazole
PubChem CID67342544
Molecular FormulaC6H7IN2O
Molecular Weight250.04 g/mol
Exact Mass249.96
IUPAC Name3-iodo-1-(oxetan-3-yl)pyrazole
SMILESIc1ccn(C2COC2)n1
InChIInChI=1S/C6H7IN2O/c7-6-1-2-9(8-6)5-3-10-4-5/h1-2,5H,3-4H2
InChIKeyMSPWYXPROWLRKF-UHFFFAOYSA-N
XLogP1.06
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.04
LogP ≤ 51.06
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-(oxetan-3-yl)pyrazole?
The IUPAC name of 3-iodo-1-(oxetan-3-yl)pyrazole (CID 67342544) is 3-iodo-1-(oxetan-3-yl)pyrazole.
What is the SMILES notation for 3-iodo-1-(oxetan-3-yl)pyrazole?
The canonical SMILES for 3-iodo-1-(oxetan-3-yl)pyrazole is Ic1ccn(C2COC2)n1.
What is the InChIKey of 3-iodo-1-(oxetan-3-yl)pyrazole?
The InChIKey is MSPWYXPROWLRKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7IN2O/c7-6-1-2-9(8-6)5-3-10-4-5/h1-2,5H,3-4H2.
What are the key properties of 3-iodo-1-(oxetan-3-yl)pyrazole?
3-iodo-1-(oxetan-3-yl)pyrazole has a molecular weight of 250.04 g/mol, XLogP of 1.06, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-1-(oxetan-3-yl)pyrazole is sourced from PubChem (CID 67342544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).