4-iodo-1-(oxan-2-yl)-3-(trifluoromethyl)pyrazole

C9H10F3IN2O — CID 146661894

IUPAC4-iodo-1-(oxan-2-yl)-3-(trifluoromethyl)pyrazole
SMILESFC(F)(F)c1nn(C2CCCCO2)cc1I
InChIInChI=1S/C9H10F3IN2O/c10-9(11,12)8-6(13)5-15(14-8)7-3-1-2-4-16-7/h5,7H,1-4H2
InChIKeyGKONSPCANSCHOY-UHFFFAOYSA-N
MW346.09 g/mol
LogP3.21
Rot. Bonds1

About 4-iodo-1-(oxan-2-yl)-3-(trifluoromethyl)pyrazole

4-iodo-1-(oxan-2-yl)-3-(trifluoromethyl)pyrazole (PubChem CID 146661894) has the molecular formula C9H10F3IN2O and a molecular weight of 346.09 g/mol. Its IUPAC name is 4-iodo-1-(oxan-2-yl)-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name4-iodo-1-(oxan-2-yl)-3-(trifluoromethyl)pyrazole
PubChem CID146661894
Molecular FormulaC9H10F3IN2O
Molecular Weight346.09 g/mol
Exact Mass345.98
IUPAC Name4-iodo-1-(oxan-2-yl)-3-(trifluoromethyl)pyrazole
SMILESFC(F)(F)c1nn(C2CCCCO2)cc1I
InChIInChI=1S/C9H10F3IN2O/c10-9(11,12)8-6(13)5-15(14-8)7-3-1-2-4-16-7/h5,7H,1-4H2
InChIKeyGKONSPCANSCHOY-UHFFFAOYSA-N
XLogP3.21
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.09
LogP ≤ 53.21
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 4-iodo-1-(oxan-2-yl)-3-(trifluoromethyl)pyrazole?
The IUPAC name of 4-iodo-1-(oxan-2-yl)-3-(trifluoromethyl)pyrazole (CID 146661894) is 4-iodo-1-(oxan-2-yl)-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 4-iodo-1-(oxan-2-yl)-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 4-iodo-1-(oxan-2-yl)-3-(trifluoromethyl)pyrazole is FC(F)(F)c1nn(C2CCCCO2)cc1I.
What is the InChIKey of 4-iodo-1-(oxan-2-yl)-3-(trifluoromethyl)pyrazole?
The InChIKey is GKONSPCANSCHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3IN2O/c10-9(11,12)8-6(13)5-15(14-8)7-3-1-2-4-16-7/h5,7H,1-4H2.
What are the key properties of 4-iodo-1-(oxan-2-yl)-3-(trifluoromethyl)pyrazole?
4-iodo-1-(oxan-2-yl)-3-(trifluoromethyl)pyrazole has a molecular weight of 346.09 g/mol, XLogP of 3.21, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-1-(oxan-2-yl)-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 146661894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).