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

C13H17ClF3N3O5S2 — CID 91178856

IUPAC5-(chloromethyl)-3-[[1-ethyl-5-methylsulfonyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-methyl-2H-1,2-oxazole
SMILESCCn1nc(C(F)(F)F)c(CS(=O)(=O)C2=CC(C)(CCl)ON2)c1S(C)(=O)=O
InChIInChI=1S/C13H17ClF3N3O5S2/c1-4-20-11(26(3,21)22)8(10(18-20)13(15,16)17)6-27(23,24)9-5-12(2,7-14)25-19-9/h5,19H,4,6-7H2,1-3H3
InChIKeyHEASTVVEKQSERU-UHFFFAOYSA-N
MW451.88 g/mol
LogP1.61
Rot. Bonds6

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

5-(chloromethyl)-3-[[1-ethyl-5-methylsulfonyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-methyl-2H-1,2-oxazole (PubChem CID 91178856) has the molecular formula C13H17ClF3N3O5S2 and a molecular weight of 451.88 g/mol. Its IUPAC name is 5-(chloromethyl)-3-[[1-ethyl-5-methylsulfonyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-methyl-2H-1,2-oxazole.

Molecular Properties

Compound Name5-(chloromethyl)-3-[[1-ethyl-5-methylsulfonyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-methyl-2H-1,2-oxazole
PubChem CID91178856
Molecular FormulaC13H17ClF3N3O5S2
Molecular Weight451.88 g/mol
Exact Mass451.03
IUPAC Name5-(chloromethyl)-3-[[1-ethyl-5-methylsulfonyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-methyl-2H-1,2-oxazole
SMILESCCn1nc(C(F)(F)F)c(CS(=O)(=O)C2=CC(C)(CCl)ON2)c1S(C)(=O)=O
InChIInChI=1S/C13H17ClF3N3O5S2/c1-4-20-11(26(3,21)22)8(10(18-20)13(15,16)17)6-27(23,24)9-5-12(2,7-14)25-19-9/h5,19H,4,6-7H2,1-3H3
InChIKeyHEASTVVEKQSERU-UHFFFAOYSA-N
XLogP1.61
TPSA107.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.88
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[[1-ethyl-5-methylsulfonyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-methyl-2H-1,2-oxazole?
The IUPAC name of 5-(chloromethyl)-3-[[1-ethyl-5-methylsulfonyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-methyl-2H-1,2-oxazole (CID 91178856) is 5-(chloromethyl)-3-[[1-ethyl-5-methylsulfonyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-methyl-2H-1,2-oxazole.
What is the SMILES notation for 5-(chloromethyl)-3-[[1-ethyl-5-methylsulfonyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-methyl-2H-1,2-oxazole?
The canonical SMILES for 5-(chloromethyl)-3-[[1-ethyl-5-methylsulfonyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-methyl-2H-1,2-oxazole is CCn1nc(C(F)(F)F)c(CS(=O)(=O)C2=CC(C)(CCl)ON2)c1S(C)(=O)=O.
What is the InChIKey of 5-(chloromethyl)-3-[[1-ethyl-5-methylsulfonyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-methyl-2H-1,2-oxazole?
The InChIKey is HEASTVVEKQSERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClF3N3O5S2/c1-4-20-11(26(3,21)22)8(10(18-20)13(15,16)17)6-27(23,24)9-5-12(2,7-14)25-19-9/h5,19H,4,6-7H2,1-3H3.
What are the key properties of 5-(chloromethyl)-3-[[1-ethyl-5-methylsulfonyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-methyl-2H-1,2-oxazole?
5-(chloromethyl)-3-[[1-ethyl-5-methylsulfonyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-methyl-2H-1,2-oxazole has a molecular weight of 451.88 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-3-[[1-ethyl-5-methylsulfonyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-methyl-2H-1,2-oxazole is sourced from PubChem (CID 91178856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).