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

C11H13ClF3N3O3S — CID 59006217

IUPAC3-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
SMILESCn1nc(C(F)(F)F)c(CS(=O)(=O)C2=NOC(C)(C)C2)c1Cl
InChIInChI=1S/C11H13ClF3N3O3S/c1-10(2)4-7(17-21-10)22(19,20)5-6-8(11(13,14)15)16-18(3)9(6)12/h4-5H2,1-3H3
InChIKeyXOZBOQPLLKVKFW-UHFFFAOYSA-N
MW359.76 g/mol
LogP2.52
Rot. Bonds2

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

3-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole (PubChem CID 59006217) has the molecular formula C11H13ClF3N3O3S and a molecular weight of 359.76 g/mol. Its IUPAC name is 3-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole.

Molecular Properties

Compound Name3-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
PubChem CID59006217
Molecular FormulaC11H13ClF3N3O3S
Molecular Weight359.76 g/mol
Exact Mass359.03
IUPAC Name3-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
SMILESCn1nc(C(F)(F)F)c(CS(=O)(=O)C2=NOC(C)(C)C2)c1Cl
InChIInChI=1S/C11H13ClF3N3O3S/c1-10(2)4-7(17-21-10)22(19,20)5-6-8(11(13,14)15)16-18(3)9(6)12/h4-5H2,1-3H3
InChIKeyXOZBOQPLLKVKFW-UHFFFAOYSA-N
XLogP2.52
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.76
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole?
The IUPAC name of 3-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole (CID 59006217) is 3-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole.
What is the SMILES notation for 3-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole?
The canonical SMILES for 3-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole is Cn1nc(C(F)(F)F)c(CS(=O)(=O)C2=NOC(C)(C)C2)c1Cl.
What is the InChIKey of 3-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole?
The InChIKey is XOZBOQPLLKVKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF3N3O3S/c1-10(2)4-7(17-21-10)22(19,20)5-6-8(11(13,14)15)16-18(3)9(6)12/h4-5H2,1-3H3.
What are the key properties of 3-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole?
3-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole has a molecular weight of 359.76 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole is sourced from PubChem (CID 59006217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).