3-[[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4-fluoro-5,5-dimethyl-2H-1,2-oxazole

C12H15F4N3O3S — CID 90899553

IUPAC3-[[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4-fluoro-5,5-dimethyl-2H-1,2-oxazole
SMILESCc1c(CS(=O)(=O)C2=C(F)C(C)(C)ON2)c(C(F)(F)F)nn1C
InChIInChI=1S/C12H15F4N3O3S/c1-6-7(9(12(14,15)16)17-19(6)4)5-23(20,21)10-8(13)11(2,3)22-18-10/h18H,5H2,1-4H3
InChIKeyLMRUBVWBVDJHRR-UHFFFAOYSA-N
MW357.33 g/mol
LogP2.11
Rot. Bonds3

About 3-[[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4-fluoro-5,5-dimethyl-2H-1,2-oxazole

3-[[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4-fluoro-5,5-dimethyl-2H-1,2-oxazole (PubChem CID 90899553) has the molecular formula C12H15F4N3O3S and a molecular weight of 357.33 g/mol. Its IUPAC name is 3-[[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4-fluoro-5,5-dimethyl-2H-1,2-oxazole.

Molecular Properties

Compound Name3-[[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4-fluoro-5,5-dimethyl-2H-1,2-oxazole
PubChem CID90899553
Molecular FormulaC12H15F4N3O3S
Molecular Weight357.33 g/mol
Exact Mass357.08
IUPAC Name3-[[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4-fluoro-5,5-dimethyl-2H-1,2-oxazole
SMILESCc1c(CS(=O)(=O)C2=C(F)C(C)(C)ON2)c(C(F)(F)F)nn1C
InChIInChI=1S/C12H15F4N3O3S/c1-6-7(9(12(14,15)16)17-19(6)4)5-23(20,21)10-8(13)11(2,3)22-18-10/h18H,5H2,1-4H3
InChIKeyLMRUBVWBVDJHRR-UHFFFAOYSA-N
XLogP2.11
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.33
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[4-iodo-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
CID 46189380
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

Frequently Asked Questions

What is the IUPAC name of 3-[[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4-fluoro-5,5-dimethyl-2H-1,2-oxazole?
The IUPAC name of 3-[[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4-fluoro-5,5-dimethyl-2H-1,2-oxazole (CID 90899553) is 3-[[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4-fluoro-5,5-dimethyl-2H-1,2-oxazole.
What is the SMILES notation for 3-[[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4-fluoro-5,5-dimethyl-2H-1,2-oxazole?
The canonical SMILES for 3-[[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4-fluoro-5,5-dimethyl-2H-1,2-oxazole is Cc1c(CS(=O)(=O)C2=C(F)C(C)(C)ON2)c(C(F)(F)F)nn1C.
What is the InChIKey of 3-[[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4-fluoro-5,5-dimethyl-2H-1,2-oxazole?
The InChIKey is LMRUBVWBVDJHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F4N3O3S/c1-6-7(9(12(14,15)16)17-19(6)4)5-23(20,21)10-8(13)11(2,3)22-18-10/h18H,5H2,1-4H3.
What are the key properties of 3-[[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4-fluoro-5,5-dimethyl-2H-1,2-oxazole?
3-[[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4-fluoro-5,5-dimethyl-2H-1,2-oxazole has a molecular weight of 357.33 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4-fluoro-5,5-dimethyl-2H-1,2-oxazole is sourced from PubChem (CID 90899553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).