ethyl N-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylcarbamate

C12H12F3N3O4S2 — CID 2820934

IUPACethyl N-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylcarbamate
SMILESCCOC(=O)NS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)n(C)n2)s1
InChIInChI=1S/C12H12F3N3O4S2/c1-3-22-11(19)17-24(20,21)10-5-4-8(23-10)7-6-9(12(13,14)15)18(2)16-7/h4-6H,3H2,1-2H3,(H,17,19)
InChIKeyDZMHELUPYVKAFI-UHFFFAOYSA-N
MW383.37 g/mol
LogP2.60
Rot. Bonds4

About ethyl N-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylcarbamate

ethyl N-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylcarbamate (PubChem CID 2820934) has the molecular formula C12H12F3N3O4S2 and a molecular weight of 383.37 g/mol. Its IUPAC name is ethyl N-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylcarbamate.

Molecular Properties

Compound Nameethyl N-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylcarbamate
PubChem CID2820934
Molecular FormulaC12H12F3N3O4S2
Molecular Weight383.37 g/mol
Exact Mass383.02
IUPAC Nameethyl N-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylcarbamate
SMILESCCOC(=O)NS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)n(C)n2)s1
InChIInChI=1S/C12H12F3N3O4S2/c1-3-22-11(19)17-24(20,21)10-5-4-8(23-10)7-6-9(12(13,14)15)18(2)16-7/h4-6H,3H2,1-2H3,(H,17,19)
InChIKeyDZMHELUPYVKAFI-UHFFFAOYSA-N
XLogP2.60
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.37
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylcarbamate?
The IUPAC name of ethyl N-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylcarbamate (CID 2820934) is ethyl N-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylcarbamate.
What is the SMILES notation for ethyl N-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylcarbamate?
The canonical SMILES for ethyl N-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylcarbamate is CCOC(=O)NS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)n(C)n2)s1.
What is the InChIKey of ethyl N-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylcarbamate?
The InChIKey is DZMHELUPYVKAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O4S2/c1-3-22-11(19)17-24(20,21)10-5-4-8(23-10)7-6-9(12(13,14)15)18(2)16-7/h4-6H,3H2,1-2H3,(H,17,19).
What are the key properties of ethyl N-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylcarbamate?
ethyl N-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylcarbamate has a molecular weight of 383.37 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylcarbamate is sourced from PubChem (CID 2820934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).