2-(trifluoromethylsulfanyl)ethyl 2-(4-amino-3,5-dimethylpyrazol-1-yl)acetate

C10H14F3N3O2S — CID 116617249

IUPAC2-(trifluoromethylsulfanyl)ethyl 2-(4-amino-3,5-dimethylpyrazol-1-yl)acetate
SMILESCc1nn(CC(=O)OCCSC(F)(F)F)c(C)c1N
InChIInChI=1S/C10H14F3N3O2S/c1-6-9(14)7(2)16(15-6)5-8(17)18-3-4-19-10(11,12)13/h3-5,14H2,1-2H3
InChIKeyWEUCVOWCZVVAOG-UHFFFAOYSA-N
MW297.30 g/mol
LogP1.88
Rot. Bonds5

About 2-(trifluoromethylsulfanyl)ethyl 2-(4-amino-3,5-dimethylpyrazol-1-yl)acetate

2-(trifluoromethylsulfanyl)ethyl 2-(4-amino-3,5-dimethylpyrazol-1-yl)acetate (PubChem CID 116617249) has the molecular formula C10H14F3N3O2S and a molecular weight of 297.30 g/mol. Its IUPAC name is 2-(trifluoromethylsulfanyl)ethyl 2-(4-amino-3,5-dimethylpyrazol-1-yl)acetate.

Molecular Properties

Compound Name2-(trifluoromethylsulfanyl)ethyl 2-(4-amino-3,5-dimethylpyrazol-1-yl)acetate
PubChem CID116617249
Molecular FormulaC10H14F3N3O2S
Molecular Weight297.30 g/mol
Exact Mass297.08
IUPAC Name2-(trifluoromethylsulfanyl)ethyl 2-(4-amino-3,5-dimethylpyrazol-1-yl)acetate
SMILESCc1nn(CC(=O)OCCSC(F)(F)F)c(C)c1N
InChIInChI=1S/C10H14F3N3O2S/c1-6-9(14)7(2)16(15-6)5-8(17)18-3-4-19-10(11,12)13/h3-5,14H2,1-2H3
InChIKeyWEUCVOWCZVVAOG-UHFFFAOYSA-N
XLogP1.88
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.30
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethylsulfanyl)ethyl 2-(4-amino-3,5-dimethylpyrazol-1-yl)acetate?
The IUPAC name of 2-(trifluoromethylsulfanyl)ethyl 2-(4-amino-3,5-dimethylpyrazol-1-yl)acetate (CID 116617249) is 2-(trifluoromethylsulfanyl)ethyl 2-(4-amino-3,5-dimethylpyrazol-1-yl)acetate.
What is the SMILES notation for 2-(trifluoromethylsulfanyl)ethyl 2-(4-amino-3,5-dimethylpyrazol-1-yl)acetate?
The canonical SMILES for 2-(trifluoromethylsulfanyl)ethyl 2-(4-amino-3,5-dimethylpyrazol-1-yl)acetate is Cc1nn(CC(=O)OCCSC(F)(F)F)c(C)c1N.
What is the InChIKey of 2-(trifluoromethylsulfanyl)ethyl 2-(4-amino-3,5-dimethylpyrazol-1-yl)acetate?
The InChIKey is WEUCVOWCZVVAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3O2S/c1-6-9(14)7(2)16(15-6)5-8(17)18-3-4-19-10(11,12)13/h3-5,14H2,1-2H3.
What are the key properties of 2-(trifluoromethylsulfanyl)ethyl 2-(4-amino-3,5-dimethylpyrazol-1-yl)acetate?
2-(trifluoromethylsulfanyl)ethyl 2-(4-amino-3,5-dimethylpyrazol-1-yl)acetate has a molecular weight of 297.30 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethylsulfanyl)ethyl 2-(4-amino-3,5-dimethylpyrazol-1-yl)acetate is sourced from PubChem (CID 116617249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).