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

C11H12F5N3O4S — CID 23075670

IUPAC3-[[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4-methyl-4,5-dihydro-1,2-oxazole
SMILESCC1CON=C1S(=O)(=O)Cc1c(C(F)(F)F)nn(C)c1OC(F)F
InChIInChI=1S/C11H12F5N3O4S/c1-5-3-22-18-8(5)24(20,21)4-6-7(11(14,15)16)17-19(2)9(6)23-10(12)13/h5,10H,3-4H2,1-2H3
InChIKeyZGCRRTRAGNYATM-UHFFFAOYSA-N
MW377.29 g/mol
LogP1.93
Rot. Bonds4

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

3-[[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4-methyl-4,5-dihydro-1,2-oxazole (PubChem CID 23075670) has the molecular formula C11H12F5N3O4S and a molecular weight of 377.29 g/mol. Its IUPAC name is 3-[[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4-methyl-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name3-[[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4-methyl-4,5-dihydro-1,2-oxazole
PubChem CID23075670
Molecular FormulaC11H12F5N3O4S
Molecular Weight377.29 g/mol
Exact Mass377.05
IUPAC Name3-[[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4-methyl-4,5-dihydro-1,2-oxazole
SMILESCC1CON=C1S(=O)(=O)Cc1c(C(F)(F)F)nn(C)c1OC(F)F
InChIInChI=1S/C11H12F5N3O4S/c1-5-3-22-18-8(5)24(20,21)4-6-7(11(14,15)16)17-19(2)9(6)23-10(12)13/h5,10H,3-4H2,1-2H3
InChIKeyZGCRRTRAGNYATM-UHFFFAOYSA-N
XLogP1.93
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.29
LogP ≤ 51.93
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-methyl-4,5-dihydro-1,2-oxazole?
The IUPAC name of 3-[[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4-methyl-4,5-dihydro-1,2-oxazole (CID 23075670) is 3-[[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4-methyl-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for 3-[[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4-methyl-4,5-dihydro-1,2-oxazole?
The canonical SMILES for 3-[[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4-methyl-4,5-dihydro-1,2-oxazole is CC1CON=C1S(=O)(=O)Cc1c(C(F)(F)F)nn(C)c1OC(F)F.
What is the InChIKey of 3-[[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4-methyl-4,5-dihydro-1,2-oxazole?
The InChIKey is ZGCRRTRAGNYATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F5N3O4S/c1-5-3-22-18-8(5)24(20,21)4-6-7(11(14,15)16)17-19(2)9(6)23-10(12)13/h5,10H,3-4H2,1-2H3.
What are the key properties of 3-[[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4-methyl-4,5-dihydro-1,2-oxazole?
3-[[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4-methyl-4,5-dihydro-1,2-oxazole has a molecular weight of 377.29 g/mol, XLogP of 1.93, 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-methyl-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 23075670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).