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

C11H13F4N3O3S — CID 155074457

IUPAC4-fluoro-5,5-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4H-1,2-oxazole
SMILESCn1cc(CS(=O)(=O)C2=NOC(C)(C)C2F)c(C(F)(F)F)n1
InChIInChI=1S/C11H13F4N3O3S/c1-10(2)7(12)9(17-21-10)22(19,20)5-6-4-18(3)16-8(6)11(13,14)15/h4,7H,5H2,1-3H3
InChIKeyHJFADYHENUSFNU-UHFFFAOYSA-N
MW343.30 g/mol
LogP1.81
Rot. Bonds2

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

4-fluoro-5,5-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4H-1,2-oxazole (PubChem CID 155074457) has the molecular formula C11H13F4N3O3S and a molecular weight of 343.30 g/mol. Its IUPAC name is 4-fluoro-5,5-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4H-1,2-oxazole.

Molecular Properties

Compound Name4-fluoro-5,5-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4H-1,2-oxazole
PubChem CID155074457
Molecular FormulaC11H13F4N3O3S
Molecular Weight343.30 g/mol
Exact Mass343.06
IUPAC Name4-fluoro-5,5-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4H-1,2-oxazole
SMILESCn1cc(CS(=O)(=O)C2=NOC(C)(C)C2F)c(C(F)(F)F)n1
InChIInChI=1S/C11H13F4N3O3S/c1-10(2)7(12)9(17-21-10)22(19,20)5-6-4-18(3)16-8(6)11(13,14)15/h4,7H,5H2,1-3H3
InChIKeyHJFADYHENUSFNU-UHFFFAOYSA-N
XLogP1.81
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.30
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5,5-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4H-1,2-oxazole?
The IUPAC name of 4-fluoro-5,5-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4H-1,2-oxazole (CID 155074457) is 4-fluoro-5,5-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4H-1,2-oxazole.
What is the SMILES notation for 4-fluoro-5,5-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4H-1,2-oxazole?
The canonical SMILES for 4-fluoro-5,5-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4H-1,2-oxazole is Cn1cc(CS(=O)(=O)C2=NOC(C)(C)C2F)c(C(F)(F)F)n1.
What is the InChIKey of 4-fluoro-5,5-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4H-1,2-oxazole?
The InChIKey is HJFADYHENUSFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F4N3O3S/c1-10(2)7(12)9(17-21-10)22(19,20)5-6-4-18(3)16-8(6)11(13,14)15/h4,7H,5H2,1-3H3.
What are the key properties of 4-fluoro-5,5-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4H-1,2-oxazole?
4-fluoro-5,5-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4H-1,2-oxazole has a molecular weight of 343.30 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5,5-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4H-1,2-oxazole is sourced from PubChem (CID 155074457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).