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

C11H12F5N3O3S — CID 67221419

IUPAC3-[difluoro-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]sulfonyl-5,5-dimethyl-4H-1,2-oxazole
SMILESCn1cc(C(F)(F)S(=O)(=O)C2=NOC(C)(C)C2)c(C(F)(F)F)n1
InChIInChI=1S/C11H12F5N3O3S/c1-9(2)4-7(18-22-9)23(20,21)11(15,16)6-5-19(3)17-8(6)10(12,13)14/h5H,4H2,1-3H3
InChIKeyYWVCPSXNJWCGDB-UHFFFAOYSA-N
MW361.29 g/mol
LogP2.42
Rot. Bonds2

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

3-[difluoro-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]sulfonyl-5,5-dimethyl-4H-1,2-oxazole (PubChem CID 67221419) has the molecular formula C11H12F5N3O3S and a molecular weight of 361.29 g/mol. Its IUPAC name is 3-[difluoro-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]sulfonyl-5,5-dimethyl-4H-1,2-oxazole.

Molecular Properties

Compound Name3-[difluoro-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]sulfonyl-5,5-dimethyl-4H-1,2-oxazole
PubChem CID67221419
Molecular FormulaC11H12F5N3O3S
Molecular Weight361.29 g/mol
Exact Mass361.05
IUPAC Name3-[difluoro-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]sulfonyl-5,5-dimethyl-4H-1,2-oxazole
SMILESCn1cc(C(F)(F)S(=O)(=O)C2=NOC(C)(C)C2)c(C(F)(F)F)n1
InChIInChI=1S/C11H12F5N3O3S/c1-9(2)4-7(18-22-9)23(20,21)11(15,16)6-5-19(3)17-8(6)10(12,13)14/h5H,4H2,1-3H3
InChIKeyYWVCPSXNJWCGDB-UHFFFAOYSA-N
XLogP2.42
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.29
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[difluoro-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]sulfonyl-5,5-dimethyl-4H-1,2-oxazole?
The IUPAC name of 3-[difluoro-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]sulfonyl-5,5-dimethyl-4H-1,2-oxazole (CID 67221419) is 3-[difluoro-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]sulfonyl-5,5-dimethyl-4H-1,2-oxazole.
What is the SMILES notation for 3-[difluoro-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]sulfonyl-5,5-dimethyl-4H-1,2-oxazole?
The canonical SMILES for 3-[difluoro-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]sulfonyl-5,5-dimethyl-4H-1,2-oxazole is Cn1cc(C(F)(F)S(=O)(=O)C2=NOC(C)(C)C2)c(C(F)(F)F)n1.
What is the InChIKey of 3-[difluoro-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]sulfonyl-5,5-dimethyl-4H-1,2-oxazole?
The InChIKey is YWVCPSXNJWCGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F5N3O3S/c1-9(2)4-7(18-22-9)23(20,21)11(15,16)6-5-19(3)17-8(6)10(12,13)14/h5H,4H2,1-3H3.
What are the key properties of 3-[difluoro-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]sulfonyl-5,5-dimethyl-4H-1,2-oxazole?
3-[difluoro-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]sulfonyl-5,5-dimethyl-4H-1,2-oxazole has a molecular weight of 361.29 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[difluoro-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]sulfonyl-5,5-dimethyl-4H-1,2-oxazole is sourced from PubChem (CID 67221419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).