Basic information
- CAS
324009-03-2- Standard SMILES
CCOC(=O)CSc1c(C#N)c(C(F)(F)F)nn1C- InChIKey
HSASJFFTBYBWIP-UHFFFAOYSA-N- Molecular formula
- C10H10F3N3O2S
- Average molar mass
- 293.27 g/mol
- Monoisotopic mass
- 293.04458223
Names & identifiers
- Preferred name
- ethyl 2-{[4-cyano-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]sulfanyl}acetate
- IUPAC
- ethyl 2-[4-cyano-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetate
- English name
- ETHYL 2-([4-CYANO-1-METHYL-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-5-YL]SULFANYL)ACETATE
- Molecular formula
- C10H10F3N3O2S
- Molecular weight
- 293.27
Names & synonyms
ethyl 2-{[4-cyano-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]sulfanyl}acetate324009-03-2Ethyl 2-[4-cyano-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]sulfanylacetateSCHEMBL5333776HSASJFFTBYBWIP-UHFFFAOYSA-NAKOS0051047299G-421SEthyl 2-((4-cyano-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl)thio)acetateethyl2-{[4-cyano-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]sulfanyl}acetateETHYL 2-([4-CYANO-1-METHYL-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-5-YL]SULFANYL)ACETATEAcetic acid, 2-[[4-cyano-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]thio]-, ethyl ester
Database identifiers
- CAS
324009-03-2- PubChem CID
- 3716087
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 93.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 5
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 382
Physicochemical properties
- Boiling point
- 379.5 · 379.5±42.0 °C(Predicted)
- Density
- 1.4 · 1.40±0.1 g/cm3(Predicted)
- pka
- -5.14 · -5.14±0.10(Predicted)
Chemistry & industry
Suppliers3 total
Ryan Scientific, Inc.[email protected]
Key Organics Ltd.[email protected]
BIONET-INTER[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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