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1-(4-FLUOROPHENYL)-5-METHYL-1H-PYRAZOLE-4-CARBOXYLIC ACID - CAS 217073-76-2

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Category
Main Product
Product Name
1-(4-FLUOROPHENYL)-5-METHYL-1H-PYRAZOLE-4-CARBOXYLIC ACID
Catalog Number
217073-76-2
Synonyms
BUTTPARK 97\18-49;1-(4-FLUOROPHENYL)-5-METHYL-1H-PYRAZOLE-4-CARBOXYLIC ACID;SALOR-INT L317667-1EA;RARECHEM AL BE 1356
CAS Number
217073-76-2
Molecular Weight
220.2
Molecular Formula
C11H9FN2O2
COA
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MSDS
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Canonical SMILES
CC1=C(C=NN1C2=CC=C(C=C2)F)C(=O)O
InChI
InChI=1S/C11H9FN2O2/c1-7-10(11(15)16)6-13-14(7)9-4-2-8(12)3-5-9/h2-6H,1H3,(H,15,16)
InChIKey
KBQWFOMDKNVSAD-UHFFFAOYSA-N
Structure
CAS 217073-76-2 1-(4-FLUOROPHENYL)-5-METHYL-1H-PYRAZOLE-4-CARBOXYLIC ACID
Specification
Purity
95%
Boiling Point
376.4ºC at 760mmHg
Melting Point
165ºC
Density
1.33g/cm3
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Reference Reading
1.Synthesis, crystal structures, molecular docking, and urease inhibitory activity of transition metal complexes with 2-[4-(4-fluorophenyl)piperazin-1-yl]acetic acid.
Chen ZJ, Xu CN, Zhu JL, Yang DD, Zhao SS, Chen YN, Qian SS. Acta Chim Slov. 2016;63(1):165-72.
Two novel mononuclear complexes, [Cu(L)2(H2O)]·2H2O (1) and [Ni(L)2(H2O)2] (2) (HL = 2-[4-(4-fluorophenyl)piperazin-1-yl]acetic acid) were synthesized and structurally determined by single-crystal X-ray diffraction. Their inhibitory activities were tested in vitro against jack bean urease. Molecular docking was investigated to determine the probable binding mode. The experimental values and docking simulation exhibited that complex 1 had better inhibitory activity than the positive reference aceto hydroxamic acid (AHA), showing IC50 value of 0.15±0.08 µM, while 2 showed no inhibitory activity.
2.Facile heterocyclic synthesis and antimicrobial activity of polysubstituted and condensed pyrazolopyranopyrimidine and pyrazolopyranotriazine derivatives.
Hafez HN, Alshammari AG, El-Gazzar AR. Acta Pharm. 2015 Dec;65(4):399-412. doi: 10.1515/acph-2015-0037.
Reaction of 6-amino-3-methyl-4-(substituted phenyl)-1,4- dihydropyrano[2,3-c]pyrazole-5-carbonitrile (1) with triethylorthoformate followed by treatment with hydrazine hydrate, formic acid, acetic acid, phenylisocyanate, ammonium thiocyanate and formamide afforded the corresponding pyranopyrimidine derivatives 2-6. Cyclocondensation of 1 with cyclohexanone afforded pyrazolopyranoquinoline 7. One-pot process of diazotation and de-diazochlorination of 1 afforded pyrazolopyranotriazine derivative 8, which upon treatment with secondary amines afforded 9 and 10a- c. Condensation of 2 with aromatic aldehyde gave the corresponding Schiff bases 11a,b, the oxidative cyclization of the hydrazone with appropriate oxidant afforded 11-(4- fluorophenyl))- 2-(4-substituted phenyl)-10-methyl-8,11-dihydropyrazolo-[ 4',3':5,6]pyrano[3,2-e][1,2,4]triazolo[1,5-c]pyrimidines (12a,b). Structures of the synthesized compounds were confirmed by spectral data and elemental analysis.
3.Studies of the biogenic amine transporters 15. Identification of novel allosteric dopamine transporter ligands with nanomolar potency.
Rothman RB1, Ananthan S2, Partilla JS2, Saini SK2, Moukha-Chafiq O2, Pathak V2, Baumann MH2. J Pharmacol Exp Ther. 2015 Jun;353(3):529-38. doi: 10.1124/jpet.114.222299. Epub 2015 Mar 18.
Novel allosteric modulators of the dopamine transporter (DAT) have been identified. We have shown previously that SRI-9804 [N-(diphenylmethyl)-2-phenyl-4-quinazolinamine], SRI-20040 [N-(2,2-diphenylethyl)-2-phenyl-4-quinazolinamine], and SRI-20041 [N-(3,3-diphenylpropyl)-2-phenyl-4-quinazolinamine] partially inhibit [(125)I]RTI-55 ([(125)I]3β-(4'-iodophenyl)tropan-2β-carboxylic acid methyl ester) binding and [(3)H]dopamine ([(3)H]DA) uptake, slow the dissociation rate of [(125)I]RTI-55 from the DAT, and allosterically modulate d-amphetamine-induced, DAT-mediated DA release. We synthesized and evaluated the activity of >500 analogs of these ligands and report here on 36 selected compounds. Using synaptosomes prepared from rat caudate, we conducted [(3)H]DA uptake inhibition assays, DAT binding assays with [(3)H]WIN35428 ([(3)H]2β-carbomethoxy-3β-(4-fluorophenyl)tropane), and DAT-mediated release assays with either [(3)H]MPP(+) ([(3)H]1-methyl-4-phenylpyridinium) or [(3)H]DA.
4.Pharmacological investigations and Petra/Osiris/Molinspiration (POM) analyses of newly synthesized potentially bioactive organotin(IV) carboxylates.
Tariq M1, Sirajuddin M2, Ali S3, Khalid N4, Tahir MN5, Khan H6, Ansari TM7. J Photochem Photobiol B. 2016 Mar 8;158:174-183. doi: 10.1016/j.jphotobiol.2016.02.028. [Epub ahead of print]
A series of organotin(IV) carboxylate complexes: [Me2SnL2] (1), [n-Bu2SnL2] (2), [n-Oct2SnL2] (3), [Me3SnL] (4), [n-Bu3SnL] (5) and [Ph3SnL] (6), where L=3-(4-fluorophenyl)acrylic acid, have been successfully synthesized and characterized by FT-IR, NMR (1H, 13C) and single crystal analysis. The ligand coordinates to tin atom via carboxylate group. Compound 4 was also analyzed by single crystal XRD analysis. Crystallographic data for trimethyltin(IV) complex showed that the tin has approximate trigonal bipyramidal geometry with the CH3 groups in the trigonal plane. The carboxylate groups bridge the adjacent tin atoms, resulting in polymeric chains. FT-IR and NMR data also support the 5-coordination geometry for the triorganotin(IV) derivatives. In the case of the diorganotin(IV) derivatives a six-coordinate geometry at the tin atom is proposed from spectroscopic data. The Me-Sn-Me bond angle in complexes 1 and 4 was determined from the 2J[119Sn-1H] value as 138.
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