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

C12H14ClF4N3O3S — CID 22934898

IUPAC5-(chloromethyl)-3-[[1-ethyl-5-fluoro-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-methyl-4H-1,2-oxazole
SMILESCCn1nc(C(F)(F)F)c(CS(=O)(=O)C2=NOC(C)(CCl)C2)c1F
InChIInChI=1S/C12H14ClF4N3O3S/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
InChIKeyVNARSNBBVKPZSW-UHFFFAOYSA-N
MW391.77 g/mol
LogP2.71
Rot. Bonds4

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

5-(chloromethyl)-3-[[1-ethyl-5-fluoro-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-methyl-4H-1,2-oxazole (PubChem CID 22934898) has the molecular formula C12H14ClF4N3O3S and a molecular weight of 391.77 g/mol. Its IUPAC name is 5-(chloromethyl)-3-[[1-ethyl-5-fluoro-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-methyl-4H-1,2-oxazole.

Molecular Properties

Compound Name5-(chloromethyl)-3-[[1-ethyl-5-fluoro-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-methyl-4H-1,2-oxazole
PubChem CID22934898
Molecular FormulaC12H14ClF4N3O3S
Molecular Weight391.77 g/mol
Exact Mass391.04
IUPAC Name5-(chloromethyl)-3-[[1-ethyl-5-fluoro-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-methyl-4H-1,2-oxazole
SMILESCCn1nc(C(F)(F)F)c(CS(=O)(=O)C2=NOC(C)(CCl)C2)c1F
InChIInChI=1S/C12H14ClF4N3O3S/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
InChIKeyVNARSNBBVKPZSW-UHFFFAOYSA-N
XLogP2.71
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.77
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(3-chloro-1-difluoromethyl-5-trifluoromethyl-1H-pyrazol-4-ylmethylthio)-5,5-dimethyl-2-isoxazoline
CID 17862866
5,5-dimethyl-3-(5-fluoro-1-methyl-3-trifluoromethyl-1H-pyrazol-4-ylmethylthio)-2-isoxazoline
CID 17862882
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
5-chloromethyl-3-(1-ethyl-5-methylthio-3-trifluoromethyl-1H-pyrazol-4-ylmethylthio)-5-methyl-2-isoxazoline
CID 22934879

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-3-[[1-ethyl-5-fluoro-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-methyl-4H-1,2-oxazole?
The IUPAC name of 5-(chloromethyl)-3-[[1-ethyl-5-fluoro-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-methyl-4H-1,2-oxazole (CID 22934898) is 5-(chloromethyl)-3-[[1-ethyl-5-fluoro-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-methyl-4H-1,2-oxazole.
What is the SMILES notation for 5-(chloromethyl)-3-[[1-ethyl-5-fluoro-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-methyl-4H-1,2-oxazole?
The canonical SMILES for 5-(chloromethyl)-3-[[1-ethyl-5-fluoro-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-methyl-4H-1,2-oxazole is CCn1nc(C(F)(F)F)c(CS(=O)(=O)C2=NOC(C)(CCl)C2)c1F.
What is the InChIKey of 5-(chloromethyl)-3-[[1-ethyl-5-fluoro-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-methyl-4H-1,2-oxazole?
The InChIKey is VNARSNBBVKPZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF4N3O3S/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 5-(chloromethyl)-3-[[1-ethyl-5-fluoro-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-methyl-4H-1,2-oxazole?
5-(chloromethyl)-3-[[1-ethyl-5-fluoro-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-methyl-4H-1,2-oxazole has a molecular weight of 391.77 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-3-[[1-ethyl-5-fluoro-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-methyl-4H-1,2-oxazole is sourced from PubChem (CID 22934898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).