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

C14H18F5N3O4S — CID 23075684

IUPAC3-[[5-(2,2-difluoroethoxy)-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)c1OCC(F)F
InChIInChI=1S/C14H18F5N3O4S/c1-4-22-12(25-6-9(15)16)8(11(20-22)14(17,18)19)7-27(23,24)10-5-13(2,3)26-21-10/h9H,4-7H2,1-3H3
InChIKeyICBXJZYDWSAOBQ-UHFFFAOYSA-N
MW419.37 g/mol
LogP2.99
Rot. Bonds6

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

3-[[5-(2,2-difluoroethoxy)-1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole (PubChem CID 23075684) has the molecular formula C14H18F5N3O4S and a molecular weight of 419.37 g/mol. Its IUPAC name is 3-[[5-(2,2-difluoroethoxy)-1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole.

Molecular Properties

Compound Name3-[[5-(2,2-difluoroethoxy)-1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
PubChem CID23075684
Molecular FormulaC14H18F5N3O4S
Molecular Weight419.37 g/mol
Exact Mass419.09
IUPAC Name3-[[5-(2,2-difluoroethoxy)-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)c1OCC(F)F
InChIInChI=1S/C14H18F5N3O4S/c1-4-22-12(25-6-9(15)16)8(11(20-22)14(17,18)19)7-27(23,24)10-5-13(2,3)26-21-10/h9H,4-7H2,1-3H3
InChIKeyICBXJZYDWSAOBQ-UHFFFAOYSA-N
XLogP2.99
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.37
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2,2-difluoroethoxy)-1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole?
The IUPAC name of 3-[[5-(2,2-difluoroethoxy)-1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole (CID 23075684) is 3-[[5-(2,2-difluoroethoxy)-1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole.
What is the SMILES notation for 3-[[5-(2,2-difluoroethoxy)-1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole?
The canonical SMILES for 3-[[5-(2,2-difluoroethoxy)-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)c1OCC(F)F.
What is the InChIKey of 3-[[5-(2,2-difluoroethoxy)-1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole?
The InChIKey is ICBXJZYDWSAOBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F5N3O4S/c1-4-22-12(25-6-9(15)16)8(11(20-22)14(17,18)19)7-27(23,24)10-5-13(2,3)26-21-10/h9H,4-7H2,1-3H3.
What are the key properties of 3-[[5-(2,2-difluoroethoxy)-1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole?
3-[[5-(2,2-difluoroethoxy)-1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole has a molecular weight of 419.37 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2,2-difluoroethoxy)-1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole is sourced from PubChem (CID 23075684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).