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

C11H13F4N3O3S — CID 155074454

IUPAC3-[fluoro-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]sulfonyl-5,5-dimethyl-4H-1,2-oxazole
SMILESCn1cc(C(F)S(=O)(=O)C2=NOC(C)(C)C2)c(C(F)(F)F)n1
InChIInChI=1S/C11H13F4N3O3S/c1-10(2)4-7(17-21-10)22(19,20)9(12)6-5-18(3)16-8(6)11(13,14)15/h5,9H,4H2,1-3H3
InChIKeyNXVQVWZDGBWHLT-UHFFFAOYSA-N
MW343.30 g/mol
LogP2.33
Rot. Bonds2

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

3-[fluoro-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]sulfonyl-5,5-dimethyl-4H-1,2-oxazole (PubChem CID 155074454) has the molecular formula C11H13F4N3O3S and a molecular weight of 343.30 g/mol. Its IUPAC name is 3-[fluoro-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]sulfonyl-5,5-dimethyl-4H-1,2-oxazole.

Molecular Properties

Compound Name3-[fluoro-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]sulfonyl-5,5-dimethyl-4H-1,2-oxazole
PubChem CID155074454
Molecular FormulaC11H13F4N3O3S
Molecular Weight343.30 g/mol
Exact Mass343.06
IUPAC Name3-[fluoro-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]sulfonyl-5,5-dimethyl-4H-1,2-oxazole
SMILESCn1cc(C(F)S(=O)(=O)C2=NOC(C)(C)C2)c(C(F)(F)F)n1
InChIInChI=1S/C11H13F4N3O3S/c1-10(2)4-7(17-21-10)22(19,20)9(12)6-5-18(3)16-8(6)11(13,14)15/h5,9H,4H2,1-3H3
InChIKeyNXVQVWZDGBWHLT-UHFFFAOYSA-N
XLogP2.33
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 ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[fluoro-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]sulfonyl-5,5-dimethyl-4H-1,2-oxazole?
The IUPAC name of 3-[fluoro-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]sulfonyl-5,5-dimethyl-4H-1,2-oxazole (CID 155074454) is 3-[fluoro-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]sulfonyl-5,5-dimethyl-4H-1,2-oxazole.
What is the SMILES notation for 3-[fluoro-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]sulfonyl-5,5-dimethyl-4H-1,2-oxazole?
The canonical SMILES for 3-[fluoro-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]sulfonyl-5,5-dimethyl-4H-1,2-oxazole is Cn1cc(C(F)S(=O)(=O)C2=NOC(C)(C)C2)c(C(F)(F)F)n1.
What is the InChIKey of 3-[fluoro-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]sulfonyl-5,5-dimethyl-4H-1,2-oxazole?
The InChIKey is NXVQVWZDGBWHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F4N3O3S/c1-10(2)4-7(17-21-10)22(19,20)9(12)6-5-18(3)16-8(6)11(13,14)15/h5,9H,4H2,1-3H3.
What are the key properties of 3-[fluoro-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]sulfonyl-5,5-dimethyl-4H-1,2-oxazole?
3-[fluoro-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]sulfonyl-5,5-dimethyl-4H-1,2-oxazole has a molecular weight of 343.30 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[fluoro-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]sulfonyl-5,5-dimethyl-4H-1,2-oxazole is sourced from PubChem (CID 155074454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).