4-[5-Ethyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]butanoic acid - CAS 1855890-02-6
Catalog: |
BB050683 |
Product Name: |
4-[5-Ethyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]butanoic acid |
CAS: |
1855890-02-6 |
Synonyms: |
1H-Pyrazole-1-butanoic acid, 5-ethyl-3-(trifluoromethyl)-; 4-(5-Ethyl-3-trifluoromethyl-pyrazol-1-yl)-butyric acid |
IUPAC Name: | 4-[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid |
Molecular Weight: | 250.22 |
Molecular Formula: | C10H13F3N2O2 |
Canonical SMILES: | CCC1=CC(=NN1CCCC(=O)O)C(F)(F)F |
InChI: | InChI=1S/C10H13F3N2O2/c1-2-7-6-8(10(11,12)13)14-15(7)5-3-4-9(16)17/h6H,2-5H2,1H3,(H,16,17) |
InChI Key: | POALUZOCFAZZRV-UHFFFAOYSA-N |
Boiling Point: | 346.9±42.0°C at 760 mmHg |
Purity: | ≥95% |
Density: | 1.3±0.1 g/cm3 |
Complexity: | 271 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 250.09291215 |
Formal Charge: | 0 |
Heavy Atom Count: | 17 |
Hydrogen Bond Acceptor Count: | 6 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 250.09291215 |
Rotatable Bond Count: | 5 |
Topological Polar Surface Area: | 55.1 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.8 |
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