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

C13H17ClF3N3O3S — CID 88983062

IUPAC5-(chloromethyl)-3-[[5-ethyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-methyl-4H-1,2-oxazole
SMILESCCc1c(CS(=O)(=O)C2=NOC(C)(CCl)C2)c(C(F)(F)F)nn1C
InChIInChI=1S/C13H17ClF3N3O3S/c1-4-9-8(11(13(15,16)17)18-20(9)3)6-24(21,22)10-5-12(2,7-14)23-19-10/h4-7H2,1-3H3
InChIKeyQQVYRGPWBOQFHB-UHFFFAOYSA-N
MW387.81 g/mol
LogP2.65
Rot. Bonds4

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

5-(chloromethyl)-3-[[5-ethyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-methyl-4H-1,2-oxazole (PubChem CID 88983062) has the molecular formula C13H17ClF3N3O3S and a molecular weight of 387.81 g/mol. Its IUPAC name is 5-(chloromethyl)-3-[[5-ethyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-methyl-4H-1,2-oxazole.

Molecular Properties

Compound Name5-(chloromethyl)-3-[[5-ethyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-methyl-4H-1,2-oxazole
PubChem CID88983062
Molecular FormulaC13H17ClF3N3O3S
Molecular Weight387.81 g/mol
Exact Mass387.06
IUPAC Name5-(chloromethyl)-3-[[5-ethyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-methyl-4H-1,2-oxazole
SMILESCCc1c(CS(=O)(=O)C2=NOC(C)(CCl)C2)c(C(F)(F)F)nn1C
InChIInChI=1S/C13H17ClF3N3O3S/c1-4-9-8(11(13(15,16)17)18-20(9)3)6-24(21,22)10-5-12(2,7-14)23-19-10/h4-7H2,1-3H3
InChIKeyQQVYRGPWBOQFHB-UHFFFAOYSA-N
XLogP2.65
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.81
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-3-[[5-ethyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-methyl-4H-1,2-oxazole?
The IUPAC name of 5-(chloromethyl)-3-[[5-ethyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-methyl-4H-1,2-oxazole (CID 88983062) is 5-(chloromethyl)-3-[[5-ethyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-methyl-4H-1,2-oxazole.
What is the SMILES notation for 5-(chloromethyl)-3-[[5-ethyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-methyl-4H-1,2-oxazole?
The canonical SMILES for 5-(chloromethyl)-3-[[5-ethyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-methyl-4H-1,2-oxazole is CCc1c(CS(=O)(=O)C2=NOC(C)(CCl)C2)c(C(F)(F)F)nn1C.
What is the InChIKey of 5-(chloromethyl)-3-[[5-ethyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-methyl-4H-1,2-oxazole?
The InChIKey is QQVYRGPWBOQFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClF3N3O3S/c1-4-9-8(11(13(15,16)17)18-20(9)3)6-24(21,22)10-5-12(2,7-14)23-19-10/h4-7H2,1-3H3.
What are the key properties of 5-(chloromethyl)-3-[[5-ethyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-methyl-4H-1,2-oxazole?
5-(chloromethyl)-3-[[5-ethyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-methyl-4H-1,2-oxazole has a molecular weight of 387.81 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-3-[[5-ethyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-methyl-4H-1,2-oxazole is sourced from PubChem (CID 88983062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).