1-(4-Methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid - CAS 98534-83-9
Catalog: |
BB042179 |
Product Name: |
1-(4-Methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid |
CAS: |
98534-83-9 |
Synonyms: |
1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid |
IUPAC Name: | 1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid |
Description: | 1-(4-Methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid (CAS# 98534-83-9) is a useful research chemical. |
Molecular Weight: | 286.21 |
Molecular Formula: | C12H9F3N2O3 |
Canonical SMILES: | COC1=CC=C(C=C1)N2C(=C(C=N2)C(=O)O)C(F)(F)F |
InChI: | InChI=1S/C12H9F3N2O3/c1-20-8-4-2-7(3-5-8)17-10(12(13,14)15)9(6-16-17)11(18)19/h2-6H,1H3,(H,18,19) |
InChI Key: | KABDVMIQQQDCGP-UHFFFAOYSA-N |
Boiling Point: | 403.1 °C at 760 mmHg |
Density: | 1.44 g/cm3 |
MDL: | MFCD03934806 |
LogP: | 2.59790 |
GHS Hazard Statement: | H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin] |
Precautionary Statement: | P261, P272, P280, P302+P352, P321, P333+P313, P363, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
AU-2017378487-A1 | Compositions and methods for treating cancer | 20161215 |
BR-112019012263-A2 | compositions and methods to treat cancer | 20161215 |
EP-3555077-A1 | Compositions and methods for treating cancer | 20161215 |
JP-2020514254-A | Compositions and methods for treating cancer | 20161215 |
KR-20190095355-A | Compositions and Methods for the Treatment of Cancer | 20161215 |
Complexity: | 356 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 286.05652664 |
Formal Charge: | 0 |
Heavy Atom Count: | 20 |
Hydrogen Bond Acceptor Count: | 7 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 286.05652664 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 64.4 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.3 |
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