Molecular Details

DICL_CP_0361387 - 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

Basic Molecular Information

Basic Information

DICL ID

DICL_CP_0361387

PubChem CID

2662

Molecular Formula

C₁₇H₁₄F₃N₃O₂S

Molecular Weight

381.379 g/mol

Synonyms/Alias

[celecoxib; 169590-42-5; Celebrex; Celebra; Onsenal; Celecox; Celocoxib; Xilebao; 184007-95-2; SC-58635; YM177; 4-[5-(4-METHYLPHENYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL]BENZENESULFONAMIDE; SC 58635; ...[celecoxib; 169590-42-5; Celebrex; Celebra; Onsenal; Celecox; Celocoxib; Xilebao; 184007-95-2; SC-58635; YM177; 4-[5-(4-METHYLPHENYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL]BENZENESULFONAMIDE; SC 58635; 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide; YM 177; HSDB 7038; Celecoxibum; p-(5-p-Tolyl-3-(trifluoromethyl)pyrazol-1-yl)benzenesulfonamide; UNII-JCX84Q7J1L; 194044-54-7; DFN15; JCX84Q7J1L; MFCD00941298; 4-(5-(4-Methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzenesulfonamide; NSC-719627; NSC-758624; SC58635; 4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzene-1-sulfonamide; ELYXYB; CCRIS 9330; DFN-15; DTXSID0022777; CHEBI:41423; Celecoxib (GMP Like); YM-177; CHEMBL118; 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonami de; DTXCID502777; CONSENSI COMPONENT CELECOXIB; 4-(5-(p-tolyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzenesulfonamide; benzenesulfonamide; 4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]-; NSC719627; NSC 719627; NSC 758624; Celecoxib [USAN]; NCGC00091455-01; CELECOXIB (MART.); CELECOXIB [MART.]; 4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]-benzenesulfonamide; CELECOXIB (USP-RS); CELECOXIB [USP-RS]; CELECOXIB (EP MONOGRAPH); CELECOXIB [EP MONOGRAPH]; CELECOXIB (USP MONOGRAPH); CELECOXIB [USP MONOGRAPH]; Solexa; Benzenesulfonamide; 4-(5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)-; Benzenesulfonamide;4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]-; Celebrex (TN); SMR000550473; CAS-169590-42-5; SR-01000837528; Celecixib; Celecoxib [USAN:INN:BAN]; Generic Drug; ELYXYB-celecoxib; TPI-336; Celecoxib 50 mg; Celecoxib- Bio-X; Onsenal (TN); AI-525; Celecoxib 100 mg; Celecoxib 200 mg; Celecoxib 400 mg; CEP-33222; CELEBCOXIB; Spectrum_000432; 1oq5; CELECOXIB [INN]; CELECOXIB [JAN]; CELECOXIB [MI]; CELECOXIB [HSDB]; Spectrum2_001576; Spectrum3_001996; Spectrum4_000182; Spectrum5_001324; CELECOXIB [VANDF]; CELECOXIB [WHO-DD]; cid_2662; SCHEMBL3708; Celecoxib (JAN/USP/INN); BSPBio_003596; CELECOXIB [EMA EPAR]; KBioGR_000723; KBioGR_002351; KBioSS_000912; KBioSS_002354; MLS001165684; MLS001195656; MLS001304708; MLS006011862; BIDD:GT0408; DivK1c_000893; SPECTRUM1503678; SPBio_001512; GTPL2892; CELECOXIB [ORANGE BOOK]; Celecoxib; >=98% (HPLC); BDBM11639; HMS502M15; KBio1_000893; KBio2_000912; KBio2_002351; KBio2_003480; KBio2_004919; KBio2_006048; KBio2_007487; KBio3_002830; KBio3_003037; EX-A175; L01XX33; M01AH01; cMAP_000027; NINDS_000893; BCPP000290; HMS1922G14; HMS2089L18; HMS2093I07; HMS2234N18; HMS3259L08; HMS3261A14; HMS3373A09; HMS3654H09; HMS3715F11; HMS3867I03; HMS3884M07; HY-14398GL; Pharmakon1600-01503678; BCP02156; Tox21_111135; Tox21_201964; Tox21_300599; Tox21_500406; US8741944; Comparative Compound; 4-[5-(p-tolyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide; BBL029086; CCG-39354; NSC758624; s1261; STL373576; Celecoxib 1.0 mg/ml in Acetonitrile; AKOS015842517; CELECOXIB COMPONENT OF CONSENSI; Tox21_111135_1; AC-4228; AM84588; BCP9000507; CS-0570; DB00482; KS-1041; NC00708; SB19318; IDI1_000893; NCGC00091455-02; NCGC00091455-03; NCGC00091455-04; NCGC00091455-05; NCGC00091455-06; NCGC00091455-07; NCGC00091455-08; NCGC00091455-09; NCGC00091455-13; NCGC00254540-01; NCGC00259513-01; NCGC00261091-01; BC164295; BP-30217; HY-14398; NCI60_041049; PHA-00846533; SY064976; SBI-0051875.P002; CJ-016377; CP-598107; UNM-0000305813; C2816; CS-0901612; NS00002556; SW199611-3; PF-00345549; A25046; C07589; D00567; EN300-119504; AB00052396-07; AB00052396-08; AB00052396-09; AB00052396_10; AB00052396_11; Q408801; J-010566; J-520011; Q-200816; SR-01000837528-2; SR-01000837528-3; BRD-K02637541-001-02-4; BRD-K02637541-001-06-5; Z1258938406; Celecoxib; European Pharmacopoeia (EP) Reference Standard; Celecoxib; United States Pharmacopeia (USP) Reference Standard; 4-[5-(p-Tolyl)-3-(trifluoromethyl)-1-pyrazolyl]benzenesulfonamide; 4-(5-p-tolyl-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzenesulfonamide; 4-[5-(4-Methylphenyl)-3-(trifluoromethyl)-pyrazol-1-yl]benzenesulfonamide; 5-(4-Methylphenyl)-1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazole; Celecoxib; Pharmaceutical Secondary Standard; Certified Reference Material; 4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyazol-1-yl]benezenesulfonamide; 4-[5-(4-Methylphenyl)-3-(trifluoromethyl)-pyrazol-1-yl]benzenesulfonamide;4-[5-(4-Methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzenesulfonamide]

InChI Key

RZEKVGVHFLEQIL-UHFFFAOYSA-N

InChI

InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)2...

IUPAC Name

4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

CAS Number

169590-42-5

Structure Information

Chemical Structure Visualization

SMILES Notation

2D Molecular Drawing

Carbon (C)

Hydrogen (H)

Oxygen (O)

Nitrogen (N)

Sulfur (S)

SDF

26 28 0 0 0 0 0 0 0 0999 V2000
0.7470 -5.9541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1288 -4.5874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3638 -4...

Download SDF File (2321 bytes)

Experimental Data

Activity Data

Target Ion Channel

A-type voltage-gated potassium channel KCND3/KChiP2

Uniprot Accession Number

Q9UK17/Q9NS61

Function

Inhibitor

Species

Homo sapiens (Human)

IC₅₀

IC₅₀: 10600 nM

EC₅₀

N/A (Not available)

K_i

N/A (Not available)

K_d

N/A (Not available)

Inhibition

N/A (Not available)

Experimental Conditions

pH 7.2

Holding Potential

−80 mV mV

Temperature

20−22 °C

Test Method

Patch-clamping

Test Species

CHO cell (Chinese hamster ovary cell)

Binding Information

Binding Site

Not specified

Binding Site Residue

Not specified

Disease Information

Related Disease

Not specified

References

DOI

10.1371/journal.pone.0026344

URL

N/A (Not available)

PMID

22039467

Patent

N/A (Not available)

Computed Properties

Heavy Atom Count

Rotatable Bonds

logP

3.5139

Complexity

90.1122

TPSA (Å²)

77.98

H-Bond Donors

H-Bond Acceptors

Ring Count

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