3-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methylsulfinyl]-5,5-dimethyl-4H-1,2-oxazole

C11H15F2N3O2S — CID 69024718

IUPAC3-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methylsulfinyl]-5,5-dimethyl-4H-1,2-oxazole
SMILESCn1cc(CS(=O)C2=NOC(C)(C)C2)c(C(F)F)n1
InChIInChI=1S/C11H15F2N3O2S/c1-11(2)4-8(15-18-11)19(17)6-7-5-16(3)14-9(7)10(12)13/h5,10H,4,6H2,1-3H3
InChIKeyJBUMLEJJGVXOFM-UHFFFAOYSA-N
MW291.32 g/mol
LogP2.12
Rot. Bonds3

About 3-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methylsulfinyl]-5,5-dimethyl-4H-1,2-oxazole

3-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methylsulfinyl]-5,5-dimethyl-4H-1,2-oxazole (PubChem CID 69024718) has the molecular formula C11H15F2N3O2S and a molecular weight of 291.32 g/mol. Its IUPAC name is 3-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methylsulfinyl]-5,5-dimethyl-4H-1,2-oxazole.

Molecular Properties

Compound Name3-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methylsulfinyl]-5,5-dimethyl-4H-1,2-oxazole
PubChem CID69024718
Molecular FormulaC11H15F2N3O2S
Molecular Weight291.32 g/mol
Exact Mass291.09
IUPAC Name3-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methylsulfinyl]-5,5-dimethyl-4H-1,2-oxazole
SMILESCn1cc(CS(=O)C2=NOC(C)(C)C2)c(C(F)F)n1
InChIInChI=1S/C11H15F2N3O2S/c1-11(2)4-8(15-18-11)19(17)6-7-5-16(3)14-9(7)10(12)13/h5,10H,4,6H2,1-3H3
InChIKeyJBUMLEJJGVXOFM-UHFFFAOYSA-N
XLogP2.12
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methylsulfinyl]-5,5-dimethyl-4H-1,2-oxazole?
The IUPAC name of 3-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methylsulfinyl]-5,5-dimethyl-4H-1,2-oxazole (CID 69024718) is 3-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methylsulfinyl]-5,5-dimethyl-4H-1,2-oxazole.
What is the SMILES notation for 3-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methylsulfinyl]-5,5-dimethyl-4H-1,2-oxazole?
The canonical SMILES for 3-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methylsulfinyl]-5,5-dimethyl-4H-1,2-oxazole is Cn1cc(CS(=O)C2=NOC(C)(C)C2)c(C(F)F)n1.
What is the InChIKey of 3-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methylsulfinyl]-5,5-dimethyl-4H-1,2-oxazole?
The InChIKey is JBUMLEJJGVXOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2N3O2S/c1-11(2)4-8(15-18-11)19(17)6-7-5-16(3)14-9(7)10(12)13/h5,10H,4,6H2,1-3H3.
What are the key properties of 3-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methylsulfinyl]-5,5-dimethyl-4H-1,2-oxazole?
3-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methylsulfinyl]-5,5-dimethyl-4H-1,2-oxazole has a molecular weight of 291.32 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methylsulfinyl]-5,5-dimethyl-4H-1,2-oxazole is sourced from PubChem (CID 69024718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).