3-[[5-chloro-1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-(chloromethyl)-5-methyl-4H-1,2-oxazole

C12H14Cl2F3N3O3S — CID 22934895

IUPAC3-[[5-chloro-1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-(chloromethyl)-5-methyl-4H-1,2-oxazole
SMILESCCn1nc(C(F)(F)F)c(CS(=O)(=O)C2=NOC(C)(CCl)C2)c1Cl
InChIInChI=1S/C12H14Cl2F3N3O3S/c1-3-20-10(14)7(9(18-20)12(15,16)17)5-24(21,22)8-4-11(2,6-13)23-19-8/h3-6H2,1-2H3
InChIKeyICKQTPIAXJPZOU-UHFFFAOYSA-N
MW408.23 g/mol
LogP3.22
Rot. Bonds4

About 3-[[5-chloro-1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-(chloromethyl)-5-methyl-4H-1,2-oxazole

3-[[5-chloro-1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-(chloromethyl)-5-methyl-4H-1,2-oxazole (PubChem CID 22934895) has the molecular formula C12H14Cl2F3N3O3S and a molecular weight of 408.23 g/mol. Its IUPAC name is 3-[[5-chloro-1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-(chloromethyl)-5-methyl-4H-1,2-oxazole.

Molecular Properties

Compound Name3-[[5-chloro-1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-(chloromethyl)-5-methyl-4H-1,2-oxazole
PubChem CID22934895
Molecular FormulaC12H14Cl2F3N3O3S
Molecular Weight408.23 g/mol
Exact Mass407.01
IUPAC Name3-[[5-chloro-1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-(chloromethyl)-5-methyl-4H-1,2-oxazole
SMILESCCn1nc(C(F)(F)F)c(CS(=O)(=O)C2=NOC(C)(CCl)C2)c1Cl
InChIInChI=1S/C12H14Cl2F3N3O3S/c1-3-20-10(14)7(9(18-20)12(15,16)17)5-24(21,22)8-4-11(2,6-13)23-19-8/h3-6H2,1-2H3
InChIKeyICKQTPIAXJPZOU-UHFFFAOYSA-N
XLogP3.22
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.23
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-Chloro-5-[(5,5-dimethyl-4,5-dihydroisoxazol-3-yl)sulfonylmethyl]-3-methyl-1-(2,2,2-trifluoroethyl)-1H-pyrazole
CID 46189378
3-(5-chloro-1-methyl-3-trifluoromethyl-1H-pyrazol-4-ylmethylthio)-5-chloromethyl-5-methyl-2-isoxazoline
CID 11314445
3-(5-chloro-1-difluoromethyl-3-trifluoromethyl-1H-pyrazol-4-ylmethylsulfonyl)-5,5-dimethyl-2-isoxazoline
CID 11657454
3-(5-chloro-1-difluoromethyl-3-trifluoromethyl-1H-pyrazol-4-ylmethylthio)-5,5-dimethyl-2-isoxazoline
CID 17862849
3-(1-tert-butyl-5-chloro-3-trifluoromethyl-1H-pyrazol-4-ylmethylthio)-5,5-dimethyl-2-isoxazoline
CID 17862859
3-(3-chloro-1-difluoromethyl-5-trifluoromethyl-1H-pyrazol-4-ylmethylthio)-5,5-dimethyl-2-isoxazoline
CID 17862866
3-(5-chloro-3-difluoromethyl-1-methyl-1H-pyrazol-4-ylmethylthio)-5,5-dimethyl-2-isoxazoline
CID 17862883
3-(3-chloro-1-difluoromethyl-5-trifluoromethyl-1H-pyrazol-4-ylmethylsulfonyl)-5,5-dimethyl-2-isoxazoline
CID 17862895
3-(5-chloro-3-difluoromethyl-1-methyl-1H-pyrazol-4-ylmethylsulfonyl)-5,5-dimethyl-2-isoxazoline
CID 17862924
5-(chloromethyl)-3-[[1-ethyl-5-methylsulfonyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-methyl-4H-1,2-oxazole
CID 22934871
5-chloromethyl-3-(1-ethyl-5-fluoro-3-trifluoromethyl-1H-pyrazol-4-ylmethylthio)-5-methyl-2-isoxazoline
CID 22934872
3-[[1-tert-butyl-5-chloro-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5-(chloromethyl)-5-methyl-4H-1,2-oxazole
CID 22934877

Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-(chloromethyl)-5-methyl-4H-1,2-oxazole?
The IUPAC name of 3-[[5-chloro-1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-(chloromethyl)-5-methyl-4H-1,2-oxazole (CID 22934895) is 3-[[5-chloro-1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-(chloromethyl)-5-methyl-4H-1,2-oxazole.
What is the SMILES notation for 3-[[5-chloro-1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-(chloromethyl)-5-methyl-4H-1,2-oxazole?
The canonical SMILES for 3-[[5-chloro-1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-(chloromethyl)-5-methyl-4H-1,2-oxazole is CCn1nc(C(F)(F)F)c(CS(=O)(=O)C2=NOC(C)(CCl)C2)c1Cl.
What is the InChIKey of 3-[[5-chloro-1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-(chloromethyl)-5-methyl-4H-1,2-oxazole?
The InChIKey is ICKQTPIAXJPZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2F3N3O3S/c1-3-20-10(14)7(9(18-20)12(15,16)17)5-24(21,22)8-4-11(2,6-13)23-19-8/h3-6H2,1-2H3.
What are the key properties of 3-[[5-chloro-1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-(chloromethyl)-5-methyl-4H-1,2-oxazole?
3-[[5-chloro-1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-(chloromethyl)-5-methyl-4H-1,2-oxazole has a molecular weight of 408.23 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-(chloromethyl)-5-methyl-4H-1,2-oxazole is sourced from PubChem (CID 22934895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).