methylsulfanylmethyl 2-[4-chloro-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetate

C17H14ClF3N4O5S2 — CID 71726754

IUPACmethylsulfanylmethyl 2-[4-chloro-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetate
SMILESCSCOC(=O)Cn1nc(C(F)(F)F)c(Cl)c1-c1nnc(-c2cccc(S(C)(=O)=O)c2)o1
InChIInChI=1S/C17H14ClF3N4O5S2/c1-31-8-29-11(26)7-25-13(12(18)14(24-25)17(19,20)21)16-23-22-15(30-16)9-4-3-5-10(6-9)32(2,27)28/h3-6H,7-8H2,1-2H3
InChIKeyOYAHRIQCRTVEIF-UHFFFAOYSA-N
MW510.90 g/mol
LogP3.54
Rot. Bonds7

About methylsulfanylmethyl 2-[4-chloro-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetate

methylsulfanylmethyl 2-[4-chloro-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetate (PubChem CID 71726754) has the molecular formula C17H14ClF3N4O5S2 and a molecular weight of 510.90 g/mol. Its IUPAC name is methylsulfanylmethyl 2-[4-chloro-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetate.

Molecular Properties

Compound Namemethylsulfanylmethyl 2-[4-chloro-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetate
PubChem CID71726754
Molecular FormulaC17H14ClF3N4O5S2
Molecular Weight510.90 g/mol
Exact Mass510.00
IUPAC Namemethylsulfanylmethyl 2-[4-chloro-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetate
SMILESCSCOC(=O)Cn1nc(C(F)(F)F)c(Cl)c1-c1nnc(-c2cccc(S(C)(=O)=O)c2)o1
InChIInChI=1S/C17H14ClF3N4O5S2/c1-31-8-29-11(26)7-25-13(12(18)14(24-25)17(19,20)21)16-23-22-15(30-16)9-4-3-5-10(6-9)32(2,27)28/h3-6H,7-8H2,1-2H3
InChIKeyOYAHRIQCRTVEIF-UHFFFAOYSA-N
XLogP3.54
TPSA117.18 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.90
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methylsulfanylmethyl 2-[4-chloro-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetate?
The IUPAC name of methylsulfanylmethyl 2-[4-chloro-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetate (CID 71726754) is methylsulfanylmethyl 2-[4-chloro-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetate.
What is the SMILES notation for methylsulfanylmethyl 2-[4-chloro-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetate?
The canonical SMILES for methylsulfanylmethyl 2-[4-chloro-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetate is CSCOC(=O)Cn1nc(C(F)(F)F)c(Cl)c1-c1nnc(-c2cccc(S(C)(=O)=O)c2)o1.
What is the InChIKey of methylsulfanylmethyl 2-[4-chloro-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetate?
The InChIKey is OYAHRIQCRTVEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3N4O5S2/c1-31-8-29-11(26)7-25-13(12(18)14(24-25)17(19,20)21)16-23-22-15(30-16)9-4-3-5-10(6-9)32(2,27)28/h3-6H,7-8H2,1-2H3.
What are the key properties of methylsulfanylmethyl 2-[4-chloro-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetate?
methylsulfanylmethyl 2-[4-chloro-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetate has a molecular weight of 510.90 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methylsulfanylmethyl 2-[4-chloro-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetate is sourced from PubChem (CID 71726754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).