3-(Trifluoromethyl)pyrazole - CAS 20154-03-4
Catalog: |
BB015679 |
Product Name: |
3-(Trifluoromethyl)pyrazole |
CAS: |
20154-03-4 |
Synonyms: |
5-(trifluoromethyl)-1H-pyrazole |
IUPAC Name: | 5-(trifluoromethyl)-1H-pyrazole |
Description: | 3-(Trifluoromethyl)pyrazole was determined to be a small compound inhibitor of human FATP2. |
Molecular Weight: | 136.08 |
Molecular Formula: | C4H3F3N2 |
Canonical SMILES: | C1=C(NN=C1)C(F)(F)F |
InChI: | InChI=1S/C4H3F3N2/c5-4(6,7)3-1-2-8-9-3/h1-2H,(H,8,9) |
InChI Key: | PYXNITNKYBLBMW-UHFFFAOYSA-N |
Boiling Point: | 70 °C (2 mmHg) |
Density: | 1.44 g/cm3 |
MDL: | MFCD00115018 |
LogP: | 1.42850 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
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PMID | Publication Date | Title | Journal |
22654797 | 20110101 | Estradiol meets notch signaling in developing neurons | Frontiers in endocrinology |
19500994 | 20090715 | Diazen-1-ium-1,2-diolated nitric oxide donor ester prodrugs of 5-(4-carboxymethylphenyl)-1-(4-methanesulfonylphenyl)-3-trifluoromethyl-1H-pyrazole and its aminosulfonyl analog: Synthesis, biological evaluation and nitric oxide release studies | Bioorganic & medicinal chemistry |
19296694 | 20090326 | Synthesis of celecoxib analogues possessing a N-difluoromethyl-1,2-dihydropyrid-2-one 5-lipoxygenase pharmacophore: biological evaluation as dual inhibitors of cyclooxygenases and 5-lipoxygenase with anti-inflammatory activity | Journal of medicinal chemistry |
18054227 | 20080115 | Structure-activity relationship and pharmacokinetic profile of 5-ketopyrazole factor Xa inhibitors | Bioorganic & medicinal chemistry letters |
17091527 | 20070101 | Unambiguous assignment of trifluoromethylpyrazole regioisomers by 19F-15N correlation spectroscopy | Magnetic resonance in chemistry : MRC |
Complexity: | 101 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 136.02483259 |
Formal Charge: | 0 |
Heavy Atom Count: | 9 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 136.02483259 |
Rotatable Bond Count: | 0 |
Topological Polar Surface Area: | 28.7 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.1 |
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