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

C12H14F5N3O3S — CID 90806547

IUPAC3-[[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]-difluoromethyl]sulfonyl-5,5-dimethyl-2H-1,2-oxazole
SMILESCc1c(C(F)(F)S(=O)(=O)C2=CC(C)(C)ON2)c(C(F)(F)F)nn1C
InChIInChI=1S/C12H14F5N3O3S/c1-6-8(9(11(13,14)15)18-20(6)4)12(16,17)24(21,22)7-5-10(2,3)23-19-7/h5,19H,1-4H3
InChIKeyBLXFFENERZYPLG-UHFFFAOYSA-N
MW375.32 g/mol
LogP2.37
Rot. Bonds3

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

3-[[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]-difluoromethyl]sulfonyl-5,5-dimethyl-2H-1,2-oxazole (PubChem CID 90806547) has the molecular formula C12H14F5N3O3S and a molecular weight of 375.32 g/mol. Its IUPAC name is 3-[[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]-difluoromethyl]sulfonyl-5,5-dimethyl-2H-1,2-oxazole.

Molecular Properties

Compound Name3-[[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]-difluoromethyl]sulfonyl-5,5-dimethyl-2H-1,2-oxazole
PubChem CID90806547
Molecular FormulaC12H14F5N3O3S
Molecular Weight375.32 g/mol
Exact Mass375.07
IUPAC Name3-[[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]-difluoromethyl]sulfonyl-5,5-dimethyl-2H-1,2-oxazole
SMILESCc1c(C(F)(F)S(=O)(=O)C2=CC(C)(C)ON2)c(C(F)(F)F)nn1C
InChIInChI=1S/C12H14F5N3O3S/c1-6-8(9(11(13,14)15)18-20(6)4)12(16,17)24(21,22)7-5-10(2,3)23-19-7/h5,19H,1-4H3
InChIKeyBLXFFENERZYPLG-UHFFFAOYSA-N
XLogP2.37
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.32
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]-difluoromethyl]sulfonyl-5,5-dimethyl-2H-1,2-oxazole?
The IUPAC name of 3-[[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]-difluoromethyl]sulfonyl-5,5-dimethyl-2H-1,2-oxazole (CID 90806547) is 3-[[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]-difluoromethyl]sulfonyl-5,5-dimethyl-2H-1,2-oxazole.
What is the SMILES notation for 3-[[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]-difluoromethyl]sulfonyl-5,5-dimethyl-2H-1,2-oxazole?
The canonical SMILES for 3-[[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]-difluoromethyl]sulfonyl-5,5-dimethyl-2H-1,2-oxazole is Cc1c(C(F)(F)S(=O)(=O)C2=CC(C)(C)ON2)c(C(F)(F)F)nn1C.
What is the InChIKey of 3-[[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]-difluoromethyl]sulfonyl-5,5-dimethyl-2H-1,2-oxazole?
The InChIKey is BLXFFENERZYPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F5N3O3S/c1-6-8(9(11(13,14)15)18-20(6)4)12(16,17)24(21,22)7-5-10(2,3)23-19-7/h5,19H,1-4H3.
What are the key properties of 3-[[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]-difluoromethyl]sulfonyl-5,5-dimethyl-2H-1,2-oxazole?
3-[[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]-difluoromethyl]sulfonyl-5,5-dimethyl-2H-1,2-oxazole has a molecular weight of 375.32 g/mol, XLogP of 2.37, 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]-difluoromethyl]sulfonyl-5,5-dimethyl-2H-1,2-oxazole is sourced from PubChem (CID 90806547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).