3-[difluoro-(1,3,5-trimethylpyrazol-4-yl)methyl]sulfonyl-4-fluoro-5,5-dimethyl-2H-1,2-oxazole

C12H16F3N3O3S — CID 90696366

IUPAC3-[difluoro-(1,3,5-trimethylpyrazol-4-yl)methyl]sulfonyl-4-fluoro-5,5-dimethyl-2H-1,2-oxazole
SMILESCc1nn(C)c(C)c1C(F)(F)S(=O)(=O)C1=C(F)C(C)(C)ON1
InChIInChI=1S/C12H16F3N3O3S/c1-6-8(7(2)18(5)16-6)12(14,15)22(19,20)10-9(13)11(3,4)21-17-10/h17H,1-5H3
InChIKeyABJHYNINMHRBTA-UHFFFAOYSA-N
MW339.34 g/mol
LogP1.95
Rot. Bonds3

About 3-[difluoro-(1,3,5-trimethylpyrazol-4-yl)methyl]sulfonyl-4-fluoro-5,5-dimethyl-2H-1,2-oxazole

3-[difluoro-(1,3,5-trimethylpyrazol-4-yl)methyl]sulfonyl-4-fluoro-5,5-dimethyl-2H-1,2-oxazole (PubChem CID 90696366) has the molecular formula C12H16F3N3O3S and a molecular weight of 339.34 g/mol. Its IUPAC name is 3-[difluoro-(1,3,5-trimethylpyrazol-4-yl)methyl]sulfonyl-4-fluoro-5,5-dimethyl-2H-1,2-oxazole.

Molecular Properties

Compound Name3-[difluoro-(1,3,5-trimethylpyrazol-4-yl)methyl]sulfonyl-4-fluoro-5,5-dimethyl-2H-1,2-oxazole
PubChem CID90696366
Molecular FormulaC12H16F3N3O3S
Molecular Weight339.34 g/mol
Exact Mass339.09
IUPAC Name3-[difluoro-(1,3,5-trimethylpyrazol-4-yl)methyl]sulfonyl-4-fluoro-5,5-dimethyl-2H-1,2-oxazole
SMILESCc1nn(C)c(C)c1C(F)(F)S(=O)(=O)C1=C(F)C(C)(C)ON1
InChIInChI=1S/C12H16F3N3O3S/c1-6-8(7(2)18(5)16-6)12(14,15)22(19,20)10-9(13)11(3,4)21-17-10/h17H,1-5H3
InChIKeyABJHYNINMHRBTA-UHFFFAOYSA-N
XLogP1.95
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.34
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[difluoro-(1,3,5-trimethylpyrazol-4-yl)methyl]sulfonyl-4-fluoro-5,5-dimethyl-2H-1,2-oxazole?
The IUPAC name of 3-[difluoro-(1,3,5-trimethylpyrazol-4-yl)methyl]sulfonyl-4-fluoro-5,5-dimethyl-2H-1,2-oxazole (CID 90696366) is 3-[difluoro-(1,3,5-trimethylpyrazol-4-yl)methyl]sulfonyl-4-fluoro-5,5-dimethyl-2H-1,2-oxazole.
What is the SMILES notation for 3-[difluoro-(1,3,5-trimethylpyrazol-4-yl)methyl]sulfonyl-4-fluoro-5,5-dimethyl-2H-1,2-oxazole?
The canonical SMILES for 3-[difluoro-(1,3,5-trimethylpyrazol-4-yl)methyl]sulfonyl-4-fluoro-5,5-dimethyl-2H-1,2-oxazole is Cc1nn(C)c(C)c1C(F)(F)S(=O)(=O)C1=C(F)C(C)(C)ON1.
What is the InChIKey of 3-[difluoro-(1,3,5-trimethylpyrazol-4-yl)methyl]sulfonyl-4-fluoro-5,5-dimethyl-2H-1,2-oxazole?
The InChIKey is ABJHYNINMHRBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O3S/c1-6-8(7(2)18(5)16-6)12(14,15)22(19,20)10-9(13)11(3,4)21-17-10/h17H,1-5H3.
What are the key properties of 3-[difluoro-(1,3,5-trimethylpyrazol-4-yl)methyl]sulfonyl-4-fluoro-5,5-dimethyl-2H-1,2-oxazole?
3-[difluoro-(1,3,5-trimethylpyrazol-4-yl)methyl]sulfonyl-4-fluoro-5,5-dimethyl-2H-1,2-oxazole has a molecular weight of 339.34 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[difluoro-(1,3,5-trimethylpyrazol-4-yl)methyl]sulfonyl-4-fluoro-5,5-dimethyl-2H-1,2-oxazole is sourced from PubChem (CID 90696366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).