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

C12H17F2N3O3S — CID 91492771

IUPAC3-[difluoro-(1,3,5-trimethylpyrazol-4-yl)methyl]sulfonyl-5,5-dimethyl-2H-1,2-oxazole
SMILESCc1nn(C)c(C)c1C(F)(F)S(=O)(=O)C1=CC(C)(C)ON1
InChIInChI=1S/C12H17F2N3O3S/c1-7-10(8(2)17(5)15-7)12(13,14)21(18,19)9-6-11(3,4)20-16-9/h6,16H,1-5H3
InChIKeyHWCYEWNLNDRKOG-UHFFFAOYSA-N
MW321.35 g/mol
LogP1.66
Rot. Bonds3

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

3-[difluoro-(1,3,5-trimethylpyrazol-4-yl)methyl]sulfonyl-5,5-dimethyl-2H-1,2-oxazole (PubChem CID 91492771) has the molecular formula C12H17F2N3O3S and a molecular weight of 321.35 g/mol. Its IUPAC name is 3-[difluoro-(1,3,5-trimethylpyrazol-4-yl)methyl]sulfonyl-5,5-dimethyl-2H-1,2-oxazole.

Molecular Properties

Compound Name3-[difluoro-(1,3,5-trimethylpyrazol-4-yl)methyl]sulfonyl-5,5-dimethyl-2H-1,2-oxazole
PubChem CID91492771
Molecular FormulaC12H17F2N3O3S
Molecular Weight321.35 g/mol
Exact Mass321.10
IUPAC Name3-[difluoro-(1,3,5-trimethylpyrazol-4-yl)methyl]sulfonyl-5,5-dimethyl-2H-1,2-oxazole
SMILESCc1nn(C)c(C)c1C(F)(F)S(=O)(=O)C1=CC(C)(C)ON1
InChIInChI=1S/C12H17F2N3O3S/c1-7-10(8(2)17(5)15-7)12(13,14)21(18,19)9-6-11(3,4)20-16-9/h6,16H,1-5H3
InChIKeyHWCYEWNLNDRKOG-UHFFFAOYSA-N
XLogP1.66
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[4-chloro-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methylsulfonyl]-5,5-dimethyl-2H-1,2-oxazole
CID 90697307
3-[[4-bromo-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methylsulfonyl]-5,5-dimethyl-2H-1,2-oxazole
CID 90923038
3-(5-cyano-1-methyl-3-trifluoromethyl-1H-pyrazol-4-ylmethylsulfonyl)-5,5-dimethyl-2-isoxazoline
CID 17862855
3-[[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
CID 59006196
3-[[5-(difluoromethyl)-1,3-dimethylpyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
CID 59612031
3-[[5-(difluoromethyl)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
CID 66604719
5,5-dimethyl-3-[[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4H-1,2-oxazole
CID 89005532
3-[[5-(2,2-difluoroethyl)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
CID 89164389
3-[[1-ethyl-3-(iodomethyl)-5-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
CID 89322069
3-[difluoro-(1,3,5-trimethylpyrazol-4-yl)methyl]sulfonyl-4-fluoro-5,5-dimethyl-2H-1,2-oxazole
CID 90696366
4-[(5,5-dimethyl-2H-1,2-oxazol-3-yl)sulfonylmethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonitrile
CID 90778456
3-[[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]-difluoromethyl]sulfonyl-5,5-dimethyl-2H-1,2-oxazole
CID 90806547

Frequently Asked Questions

What is the IUPAC name of 3-[difluoro-(1,3,5-trimethylpyrazol-4-yl)methyl]sulfonyl-5,5-dimethyl-2H-1,2-oxazole?
The IUPAC name of 3-[difluoro-(1,3,5-trimethylpyrazol-4-yl)methyl]sulfonyl-5,5-dimethyl-2H-1,2-oxazole (CID 91492771) is 3-[difluoro-(1,3,5-trimethylpyrazol-4-yl)methyl]sulfonyl-5,5-dimethyl-2H-1,2-oxazole.
What is the SMILES notation for 3-[difluoro-(1,3,5-trimethylpyrazol-4-yl)methyl]sulfonyl-5,5-dimethyl-2H-1,2-oxazole?
The canonical SMILES for 3-[difluoro-(1,3,5-trimethylpyrazol-4-yl)methyl]sulfonyl-5,5-dimethyl-2H-1,2-oxazole is Cc1nn(C)c(C)c1C(F)(F)S(=O)(=O)C1=CC(C)(C)ON1.
What is the InChIKey of 3-[difluoro-(1,3,5-trimethylpyrazol-4-yl)methyl]sulfonyl-5,5-dimethyl-2H-1,2-oxazole?
The InChIKey is HWCYEWNLNDRKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N3O3S/c1-7-10(8(2)17(5)15-7)12(13,14)21(18,19)9-6-11(3,4)20-16-9/h6,16H,1-5H3.
What are the key properties of 3-[difluoro-(1,3,5-trimethylpyrazol-4-yl)methyl]sulfonyl-5,5-dimethyl-2H-1,2-oxazole?
3-[difluoro-(1,3,5-trimethylpyrazol-4-yl)methyl]sulfonyl-5,5-dimethyl-2H-1,2-oxazole has a molecular weight of 321.35 g/mol, XLogP of 1.66, 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-5,5-dimethyl-2H-1,2-oxazole is sourced from PubChem (CID 91492771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).