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

C11H12Cl2F3N3O3S — CID 22934887

IUPAC5-(chloromethyl)-3-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-methyl-4H-1,2-oxazole
SMILESCn1nc(C(F)(F)F)c(CS(=O)(=O)C2=NOC(C)(CCl)C2)c1Cl
InChIInChI=1S/C11H12Cl2F3N3O3S/c1-10(5-12)3-7(18-22-10)23(20,21)4-6-8(11(14,15)16)17-19(2)9(6)13/h3-5H2,1-2H3
InChIKeyOGJGTWKHPHEBIS-UHFFFAOYSA-N
MW394.20 g/mol
LogP2.74
Rot. Bonds3

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

5-(chloromethyl)-3-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-methyl-4H-1,2-oxazole (PubChem CID 22934887) has the molecular formula C11H12Cl2F3N3O3S and a molecular weight of 394.20 g/mol. Its IUPAC name is 5-(chloromethyl)-3-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-methyl-4H-1,2-oxazole.

Molecular Properties

Compound Name5-(chloromethyl)-3-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-methyl-4H-1,2-oxazole
PubChem CID22934887
Molecular FormulaC11H12Cl2F3N3O3S
Molecular Weight394.20 g/mol
Exact Mass392.99
IUPAC Name5-(chloromethyl)-3-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-methyl-4H-1,2-oxazole
SMILESCn1nc(C(F)(F)F)c(CS(=O)(=O)C2=NOC(C)(CCl)C2)c1Cl
InChIInChI=1S/C11H12Cl2F3N3O3S/c1-10(5-12)3-7(18-22-10)23(20,21)4-6-8(11(14,15)16)17-19(2)9(6)13/h3-5H2,1-2H3
InChIKeyOGJGTWKHPHEBIS-UHFFFAOYSA-N
XLogP2.74
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.20
LogP ≤ 52.74
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-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-methyl-4H-1,2-oxazole?
The IUPAC name of 5-(chloromethyl)-3-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-methyl-4H-1,2-oxazole (CID 22934887) is 5-(chloromethyl)-3-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-methyl-4H-1,2-oxazole.
What is the SMILES notation for 5-(chloromethyl)-3-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-methyl-4H-1,2-oxazole?
The canonical SMILES for 5-(chloromethyl)-3-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-methyl-4H-1,2-oxazole is Cn1nc(C(F)(F)F)c(CS(=O)(=O)C2=NOC(C)(CCl)C2)c1Cl.
What is the InChIKey of 5-(chloromethyl)-3-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-methyl-4H-1,2-oxazole?
The InChIKey is OGJGTWKHPHEBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2F3N3O3S/c1-10(5-12)3-7(18-22-10)23(20,21)4-6-8(11(14,15)16)17-19(2)9(6)13/h3-5H2,1-2H3.
What are the key properties of 5-(chloromethyl)-3-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-methyl-4H-1,2-oxazole?
5-(chloromethyl)-3-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-methyl-4H-1,2-oxazole has a molecular weight of 394.20 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-3-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-methyl-4H-1,2-oxazole is sourced from PubChem (CID 22934887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).