ethyl 2-[5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetate

C17H15F3N4O4S2 — CID 71728294

IUPACethyl 2-[5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C(F)(F)F)cc1-c1nnc(-c2cccc(S(C)(=O)=O)c2)s1
InChIInChI=1S/C17H15F3N4O4S2/c1-3-28-14(25)9-24-12(8-13(23-24)17(18,19)20)16-22-21-15(29-16)10-5-4-6-11(7-10)30(2,26)27/h4-8H,3,9H2,1-2H3
InChIKeyWCSXHHSXLXFWTN-UHFFFAOYSA-N
MW460.46 g/mol
LogP3.05
Rot. Bonds6

About ethyl 2-[5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetate

ethyl 2-[5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetate (PubChem CID 71728294) has the molecular formula C17H15F3N4O4S2 and a molecular weight of 460.46 g/mol. Its IUPAC name is ethyl 2-[5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetate
PubChem CID71728294
Molecular FormulaC17H15F3N4O4S2
Molecular Weight460.46 g/mol
Exact Mass460.05
IUPAC Nameethyl 2-[5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C(F)(F)F)cc1-c1nnc(-c2cccc(S(C)(=O)=O)c2)s1
InChIInChI=1S/C17H15F3N4O4S2/c1-3-28-14(25)9-24-12(8-13(23-24)17(18,19)20)16-22-21-15(29-16)10-5-4-6-11(7-10)30(2,26)27/h4-8H,3,9H2,1-2H3
InChIKeyWCSXHHSXLXFWTN-UHFFFAOYSA-N
XLogP3.05
TPSA104.04 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetate?
The IUPAC name of ethyl 2-[5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetate (CID 71728294) is ethyl 2-[5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetate is CCOC(=O)Cn1nc(C(F)(F)F)cc1-c1nnc(-c2cccc(S(C)(=O)=O)c2)s1.
What is the InChIKey of ethyl 2-[5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetate?
The InChIKey is WCSXHHSXLXFWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O4S2/c1-3-28-14(25)9-24-12(8-13(23-24)17(18,19)20)16-22-21-15(29-16)10-5-4-6-11(7-10)30(2,26)27/h4-8H,3,9H2,1-2H3.
What are the key properties of ethyl 2-[5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetate?
ethyl 2-[5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetate has a molecular weight of 460.46 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetate is sourced from PubChem (CID 71728294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).