Ethyl 4-[5-ethyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]butanoate - CAS 1855889-38-1
Catalog: |
BB050686 |
Product Name: |
Ethyl 4-[5-ethyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]butanoate |
CAS: |
1855889-38-1 |
Synonyms: |
1H-Pyrazole-1-butanoic acid, 5-ethyl-3-(trifluoromethyl)-, ethyl ester; 4-(5-Ethyl-3-trifluoromethyl-pyrazol-1-yl)-butyric acid ethyl ester |
IUPAC Name: | ethyl 4-[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]butanoate |
Molecular Weight: | 278.27 |
Molecular Formula: | C12H17F3N2O2 |
Canonical SMILES: | CCC1=CC(=NN1CCCC(=O)OCC)C(F)(F)F |
InChI: | InChI=1S/C12H17F3N2O2/c1-3-9-8-10(12(13,14)15)16-17(9)7-5-6-11(18)19-4-2/h8H,3-7H2,1-2H3 |
InChI Key: | RXGKTNRJNACAOJ-UHFFFAOYSA-N |
Boiling Point: | 317.6±42.0°C (Predicted) |
Purity: | ≥95% |
Density: | 1.21±0.1 g/cm3 (Predicted) |
Complexity: | 297 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 278.12421228 |
Formal Charge: | 0 |
Heavy Atom Count: | 19 |
Hydrogen Bond Acceptor Count: | 6 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 278.12421228 |
Rotatable Bond Count: | 7 |
Topological Polar Surface Area: | 44.1 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.5 |
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