3-[(1,3-dimethylpyrazol-4-yl)-difluoromethyl]sulfinyl-5,5-dimethyl-4H-1,2-oxazole

C11H15F2N3O2S — CID 68709743

IUPAC3-[(1,3-dimethylpyrazol-4-yl)-difluoromethyl]sulfinyl-5,5-dimethyl-4H-1,2-oxazole
SMILESCc1nn(C)cc1C(F)(F)S(=O)C1=NOC(C)(C)C1
InChIInChI=1S/C11H15F2N3O2S/c1-7-8(6-16(4)14-7)11(12,13)19(17)9-5-10(2,3)18-15-9/h6H,5H2,1-4H3
InChIKeyLXHMEIYLJQREIB-UHFFFAOYSA-N
MW291.32 g/mol
LogP2.04
Rot. Bonds2

About 3-[(1,3-dimethylpyrazol-4-yl)-difluoromethyl]sulfinyl-5,5-dimethyl-4H-1,2-oxazole

3-[(1,3-dimethylpyrazol-4-yl)-difluoromethyl]sulfinyl-5,5-dimethyl-4H-1,2-oxazole (PubChem CID 68709743) has the molecular formula C11H15F2N3O2S and a molecular weight of 291.32 g/mol. Its IUPAC name is 3-[(1,3-dimethylpyrazol-4-yl)-difluoromethyl]sulfinyl-5,5-dimethyl-4H-1,2-oxazole.

Molecular Properties

Compound Name3-[(1,3-dimethylpyrazol-4-yl)-difluoromethyl]sulfinyl-5,5-dimethyl-4H-1,2-oxazole
PubChem CID68709743
Molecular FormulaC11H15F2N3O2S
Molecular Weight291.32 g/mol
Exact Mass291.09
IUPAC Name3-[(1,3-dimethylpyrazol-4-yl)-difluoromethyl]sulfinyl-5,5-dimethyl-4H-1,2-oxazole
SMILESCc1nn(C)cc1C(F)(F)S(=O)C1=NOC(C)(C)C1
InChIInChI=1S/C11H15F2N3O2S/c1-7-8(6-16(4)14-7)11(12,13)19(17)9-5-10(2,3)18-15-9/h6H,5H2,1-4H3
InChIKeyLXHMEIYLJQREIB-UHFFFAOYSA-N
XLogP2.04
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-fluoro-5,5-dimethyl-3-[1-[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]ethylsulfonyl]-4H-1,2-oxazole
CID 57574486
4-fluoro-5,5-dimethyl-3-[[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]methylsulfonyl]-4H-1,2-oxazole
CID 57574518
4-fluoro-5,5-dimethyl-3-[2-[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]propan-2-ylsulfonyl]-4H-1,2-oxazole
CID 57574540
4-fluoro-5,5-dimethyl-3-[[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]methylsulfanyl]-4H-1,2-oxazole
CID 57574551
5,5-dimethyl-3-[[2-methyl-4-(trifluoromethyl)pyrazol-3-yl]methylsulfonyl]-4H-1,2-oxazole
CID 59006218
3-[difluoro-[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]methyl]sulfonyl-5,5-dimethyl-4H-1,2-oxazole
CID 59739553
5,5-dimethyl-3-[[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]methylsulfanyl]-4H-1,2-oxazole
CID 59739568
5,5-dimethyl-3-[[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]methylsulfonyl]-4H-1,2-oxazole
CID 59739588
3-[fluoro-[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]methyl]sulfonyl-5,5-dimethyl-4H-1,2-oxazole
CID 59739591
3-[difluoro-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]sulfonyl-5,5-dimethyl-4H-1,2-oxazole
CID 67221419
2-methyl-N-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methylidene]propane-2-sulfinamide
CID 67246273
(R,E)-2-methyl-N-((1-methyl-5-(trifluoromethyl)-1H-pyrazol-4-yl)methylene)propane-2-sulfinamide
CID 67247279

Frequently Asked Questions

What is the IUPAC name of 3-[(1,3-dimethylpyrazol-4-yl)-difluoromethyl]sulfinyl-5,5-dimethyl-4H-1,2-oxazole?
The IUPAC name of 3-[(1,3-dimethylpyrazol-4-yl)-difluoromethyl]sulfinyl-5,5-dimethyl-4H-1,2-oxazole (CID 68709743) is 3-[(1,3-dimethylpyrazol-4-yl)-difluoromethyl]sulfinyl-5,5-dimethyl-4H-1,2-oxazole.
What is the SMILES notation for 3-[(1,3-dimethylpyrazol-4-yl)-difluoromethyl]sulfinyl-5,5-dimethyl-4H-1,2-oxazole?
The canonical SMILES for 3-[(1,3-dimethylpyrazol-4-yl)-difluoromethyl]sulfinyl-5,5-dimethyl-4H-1,2-oxazole is Cc1nn(C)cc1C(F)(F)S(=O)C1=NOC(C)(C)C1.
What is the InChIKey of 3-[(1,3-dimethylpyrazol-4-yl)-difluoromethyl]sulfinyl-5,5-dimethyl-4H-1,2-oxazole?
The InChIKey is LXHMEIYLJQREIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2N3O2S/c1-7-8(6-16(4)14-7)11(12,13)19(17)9-5-10(2,3)18-15-9/h6H,5H2,1-4H3.
What are the key properties of 3-[(1,3-dimethylpyrazol-4-yl)-difluoromethyl]sulfinyl-5,5-dimethyl-4H-1,2-oxazole?
3-[(1,3-dimethylpyrazol-4-yl)-difluoromethyl]sulfinyl-5,5-dimethyl-4H-1,2-oxazole has a molecular weight of 291.32 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,3-dimethylpyrazol-4-yl)-difluoromethyl]sulfinyl-5,5-dimethyl-4H-1,2-oxazole is sourced from PubChem (CID 68709743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).