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

C13H16F5N3O4S — CID 23075692

IUPAC3-[[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4,5,5-trimethyl-4H-1,2-oxazole
SMILESCC1C(S(=O)(=O)Cc2c(C(F)(F)F)nn(C)c2OC(F)F)=NOC1(C)C
InChIInChI=1S/C13H16F5N3O4S/c1-6-9(20-25-12(6,2)3)26(22,23)5-7-8(13(16,17)18)19-21(4)10(7)24-11(14)15/h6,11H,5H2,1-4H3
InChIKeyBGESIJDMEGKEOB-UHFFFAOYSA-N
MW405.35 g/mol
LogP2.71
Rot. Bonds4

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

3-[[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4,5,5-trimethyl-4H-1,2-oxazole (PubChem CID 23075692) has the molecular formula C13H16F5N3O4S and a molecular weight of 405.35 g/mol. Its IUPAC name is 3-[[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4,5,5-trimethyl-4H-1,2-oxazole.

Molecular Properties

Compound Name3-[[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4,5,5-trimethyl-4H-1,2-oxazole
PubChem CID23075692
Molecular FormulaC13H16F5N3O4S
Molecular Weight405.35 g/mol
Exact Mass405.08
IUPAC Name3-[[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4,5,5-trimethyl-4H-1,2-oxazole
SMILESCC1C(S(=O)(=O)Cc2c(C(F)(F)F)nn(C)c2OC(F)F)=NOC1(C)C
InChIInChI=1S/C13H16F5N3O4S/c1-6-9(20-25-12(6,2)3)26(22,23)5-7-8(13(16,17)18)19-21(4)10(7)24-11(14)15/h6,11H,5H2,1-4H3
InChIKeyBGESIJDMEGKEOB-UHFFFAOYSA-N
XLogP2.71
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.35
LogP ≤ 52.71
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-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4,5,5-trimethyl-4H-1,2-oxazole?
The IUPAC name of 3-[[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4,5,5-trimethyl-4H-1,2-oxazole (CID 23075692) is 3-[[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4,5,5-trimethyl-4H-1,2-oxazole.
What is the SMILES notation for 3-[[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4,5,5-trimethyl-4H-1,2-oxazole?
The canonical SMILES for 3-[[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4,5,5-trimethyl-4H-1,2-oxazole is CC1C(S(=O)(=O)Cc2c(C(F)(F)F)nn(C)c2OC(F)F)=NOC1(C)C.
What is the InChIKey of 3-[[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4,5,5-trimethyl-4H-1,2-oxazole?
The InChIKey is BGESIJDMEGKEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F5N3O4S/c1-6-9(20-25-12(6,2)3)26(22,23)5-7-8(13(16,17)18)19-21(4)10(7)24-11(14)15/h6,11H,5H2,1-4H3.
What are the key properties of 3-[[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4,5,5-trimethyl-4H-1,2-oxazole?
3-[[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4,5,5-trimethyl-4H-1,2-oxazole has a molecular weight of 405.35 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4,5,5-trimethyl-4H-1,2-oxazole is sourced from PubChem (CID 23075692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).