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

C13H16F5N3O4S — CID 23075704

IUPAC3-[[5-(difluoromethoxy)-1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
SMILESCCn1nc(C(F)(F)F)c(CS(=O)(=O)C2=NOC(C)(C)C2)c1OC(F)F
InChIInChI=1S/C13H16F5N3O4S/c1-4-21-10(24-11(14)15)7(9(19-21)13(16,17)18)6-26(22,23)8-5-12(2,3)25-20-8/h11H,4-6H2,1-3H3
InChIKeyVKQFYIYGCPBPBL-UHFFFAOYSA-N
MW405.35 g/mol
LogP2.95
Rot. Bonds5

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

3-[[5-(difluoromethoxy)-1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole (PubChem CID 23075704) has the molecular formula C13H16F5N3O4S and a molecular weight of 405.35 g/mol. Its IUPAC name is 3-[[5-(difluoromethoxy)-1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole.

Molecular Properties

Compound Name3-[[5-(difluoromethoxy)-1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
PubChem CID23075704
Molecular FormulaC13H16F5N3O4S
Molecular Weight405.35 g/mol
Exact Mass405.08
IUPAC Name3-[[5-(difluoromethoxy)-1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
SMILESCCn1nc(C(F)(F)F)c(CS(=O)(=O)C2=NOC(C)(C)C2)c1OC(F)F
InChIInChI=1S/C13H16F5N3O4S/c1-4-21-10(24-11(14)15)7(9(19-21)13(16,17)18)6-26(22,23)8-5-12(2,3)25-20-8/h11H,4-6H2,1-3H3
InChIKeyVKQFYIYGCPBPBL-UHFFFAOYSA-N
XLogP2.95
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.35
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(difluoromethoxy)-1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole?
The IUPAC name of 3-[[5-(difluoromethoxy)-1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole (CID 23075704) is 3-[[5-(difluoromethoxy)-1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole.
What is the SMILES notation for 3-[[5-(difluoromethoxy)-1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole?
The canonical SMILES for 3-[[5-(difluoromethoxy)-1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole is CCn1nc(C(F)(F)F)c(CS(=O)(=O)C2=NOC(C)(C)C2)c1OC(F)F.
What is the InChIKey of 3-[[5-(difluoromethoxy)-1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole?
The InChIKey is VKQFYIYGCPBPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F5N3O4S/c1-4-21-10(24-11(14)15)7(9(19-21)13(16,17)18)6-26(22,23)8-5-12(2,3)25-20-8/h11H,4-6H2,1-3H3.
What are the key properties of 3-[[5-(difluoromethoxy)-1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole?
3-[[5-(difluoromethoxy)-1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole has a molecular weight of 405.35 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(difluoromethoxy)-1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole is sourced from PubChem (CID 23075704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).