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

C12H15F4N3O3S — CID 91556670

IUPAC3-[[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]-fluoromethyl]sulfonyl-5,5-dimethyl-2H-1,2-oxazole
SMILESCc1c(C(F)S(=O)(=O)C2=CC(C)(C)ON2)c(C(F)(F)F)nn1C
InChIInChI=1S/C12H15F4N3O3S/c1-6-8(9(12(14,15)16)17-19(6)4)10(13)23(20,21)7-5-11(2,3)22-18-7/h5,10,18H,1-4H3
InChIKeyBCXCTQYVNWOPLJ-UHFFFAOYSA-N
MW357.33 g/mol
LogP2.29
Rot. Bonds3

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

3-[[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]-fluoromethyl]sulfonyl-5,5-dimethyl-2H-1,2-oxazole (PubChem CID 91556670) 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]-fluoromethyl]sulfonyl-5,5-dimethyl-2H-1,2-oxazole.

Molecular Properties

Compound Name3-[[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]-fluoromethyl]sulfonyl-5,5-dimethyl-2H-1,2-oxazole
PubChem CID91556670
Molecular FormulaC12H15F4N3O3S
Molecular Weight357.33 g/mol
Exact Mass357.08
IUPAC Name3-[[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]-fluoromethyl]sulfonyl-5,5-dimethyl-2H-1,2-oxazole
SMILESCc1c(C(F)S(=O)(=O)C2=CC(C)(C)ON2)c(C(F)(F)F)nn1C
InChIInChI=1S/C12H15F4N3O3S/c1-6-8(9(12(14,15)16)17-19(6)4)10(13)23(20,21)7-5-11(2,3)22-18-7/h5,10,18H,1-4H3
InChIKeyBCXCTQYVNWOPLJ-UHFFFAOYSA-N
XLogP2.29
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 ≤ 52.29
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]-fluoromethyl]sulfonyl-5,5-dimethyl-2H-1,2-oxazole?
The IUPAC name of 3-[[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]-fluoromethyl]sulfonyl-5,5-dimethyl-2H-1,2-oxazole (CID 91556670) is 3-[[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]-fluoromethyl]sulfonyl-5,5-dimethyl-2H-1,2-oxazole.
What is the SMILES notation for 3-[[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]-fluoromethyl]sulfonyl-5,5-dimethyl-2H-1,2-oxazole?
The canonical SMILES for 3-[[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]-fluoromethyl]sulfonyl-5,5-dimethyl-2H-1,2-oxazole is Cc1c(C(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]-fluoromethyl]sulfonyl-5,5-dimethyl-2H-1,2-oxazole?
The InChIKey is BCXCTQYVNWOPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F4N3O3S/c1-6-8(9(12(14,15)16)17-19(6)4)10(13)23(20,21)7-5-11(2,3)22-18-7/h5,10,18H,1-4H3.
What are the key properties of 3-[[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]-fluoromethyl]sulfonyl-5,5-dimethyl-2H-1,2-oxazole?
3-[[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]-fluoromethyl]sulfonyl-5,5-dimethyl-2H-1,2-oxazole has a molecular weight of 357.33 g/mol, XLogP of 2.29, 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]-fluoromethyl]sulfonyl-5,5-dimethyl-2H-1,2-oxazole is sourced from PubChem (CID 91556670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).