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

C15H20F5N3O4S — CID 23075672

IUPAC3-[[5-(difluoromethoxy)-1-(2-methylpropyl)-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
SMILESCC(C)Cn1nc(C(F)(F)F)c(CS(=O)(=O)C2=NOC(C)(C)C2)c1OC(F)F
InChIInChI=1S/C15H20F5N3O4S/c1-8(2)6-23-12(26-13(16)17)9(11(21-23)15(18,19)20)7-28(24,25)10-5-14(3,4)27-22-10/h8,13H,5-7H2,1-4H3
InChIKeyGHEJOERFNYVEKO-UHFFFAOYSA-N
MW433.40 g/mol
LogP3.59
Rot. Bonds6

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

3-[[5-(difluoromethoxy)-1-(2-methylpropyl)-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole (PubChem CID 23075672) has the molecular formula C15H20F5N3O4S and a molecular weight of 433.40 g/mol. Its IUPAC name is 3-[[5-(difluoromethoxy)-1-(2-methylpropyl)-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole.

Molecular Properties

Compound Name3-[[5-(difluoromethoxy)-1-(2-methylpropyl)-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
PubChem CID23075672
Molecular FormulaC15H20F5N3O4S
Molecular Weight433.40 g/mol
Exact Mass433.11
IUPAC Name3-[[5-(difluoromethoxy)-1-(2-methylpropyl)-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
SMILESCC(C)Cn1nc(C(F)(F)F)c(CS(=O)(=O)C2=NOC(C)(C)C2)c1OC(F)F
InChIInChI=1S/C15H20F5N3O4S/c1-8(2)6-23-12(26-13(16)17)9(11(21-23)15(18,19)20)7-28(24,25)10-5-14(3,4)27-22-10/h8,13H,5-7H2,1-4H3
InChIKeyGHEJOERFNYVEKO-UHFFFAOYSA-N
XLogP3.59
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.40
LogP ≤ 53.59
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-(2-methylpropyl)-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole?
The IUPAC name of 3-[[5-(difluoromethoxy)-1-(2-methylpropyl)-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole (CID 23075672) is 3-[[5-(difluoromethoxy)-1-(2-methylpropyl)-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole.
What is the SMILES notation for 3-[[5-(difluoromethoxy)-1-(2-methylpropyl)-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole?
The canonical SMILES for 3-[[5-(difluoromethoxy)-1-(2-methylpropyl)-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole is CC(C)Cn1nc(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-(2-methylpropyl)-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole?
The InChIKey is GHEJOERFNYVEKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F5N3O4S/c1-8(2)6-23-12(26-13(16)17)9(11(21-23)15(18,19)20)7-28(24,25)10-5-14(3,4)27-22-10/h8,13H,5-7H2,1-4H3.
What are the key properties of 3-[[5-(difluoromethoxy)-1-(2-methylpropyl)-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole?
3-[[5-(difluoromethoxy)-1-(2-methylpropyl)-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole has a molecular weight of 433.40 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(difluoromethoxy)-1-(2-methylpropyl)-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole is sourced from PubChem (CID 23075672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).