3-(4-Methylphenyl)-5-(trifluoromethyl)-1H-pyrazole - CAS 219986-64-8
Catalog:
BB017262
Product Name:
3-(4-Methylphenyl)-5-(trifluoromethyl)-1H-pyrazole
CAS:
219986-64-8
Synonyms:
3-(4-methylphenyl)-5-(trifluoromethyl)pyrazole; 3-(Trifluoromethyl)-5-p-tolyl-1H-pyrazole; 3-(p-Tolyl)-5-(trifluoromethyl)-1H-pyrazole
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BB017262
10 mg
$239
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IUPAC Name: 3-(4-methylphenyl)-5-(trifluoromethyl)-1H-pyrazole
Description: An impurity of Celecoxib, a cyclooxygenase 2 inhibitor.
Molecular Weight: 226.2
Molecular Formula: C11H9F3N2
Canonical SMILES: CC1=CC=C(C=C1)C2=NNC(=C2)C(F)(F)F
InChI: InChI=1S/C11H9F3N2/c1-7-2-4-8(5-3-7)9-6-10(16-15-9)11(12,13)14/h2-6H,1H3,(H,15,16)
InChI Key: NQEFIPVOJGJVRG-UHFFFAOYSA-N
Boiling Point: 344.2 °C at 760 mmHg
Melting Point: 167-169 °C
Purity: 95 %
Density: 1.284 g/cm3
Appearance: Solid
Storage: -20 °C
LogP: 3.40390
GHS Hazard Statement: H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement: P261, P264, P270, P271, P280, P301+P310, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word: Danger
Publication Number Title Priority Date
CN-111217753-A Preparation method of celecoxib 20200402
CN-110922359-A Pyrazole derivative compound, preparation method and application thereof 20191128
WO-2019222801-A1 Promotion of epithelial repair via the administration of activators of pi3k/akt signalling 20180521
EP-3796918-A1 Promotion of epithelial repair via the administration of activators of pi3k/akt signalling 20180521
US-2021196687-A1 Promotion of Epithelial Repair 20180521
PMID Publication Date Title Journal
15193741 20040629 Isolation, synthesis and characterization of impurities in celecoxib, a COX-2 inhibitor Journal of pharmaceutical and biomedical analysis
Complexity: 234
Compound Is Canonicalized: Yes
Covalently-Bonded Unit Count: 1
Defined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Exact Mass: 226.07178278
Formal Charge: 0
Heavy Atom Count: 16
Hydrogen Bond Acceptor Count: 4
Hydrogen Bond Donor Count: 1
Isotope Atom Count: 0
Monoisotopic Mass: 226.07178278
Rotatable Bond Count: 1
Topological Polar Surface Area: 28.7 Å2
Undefined Atom Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
XLogP3: 3.2
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Related Functional Groups
Pyrazoles
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