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170570-01-1 molecular structure
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4-[5-(3-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzene-1-sulfonamide

ChemBase ID: 166564
Molecular Formular: C17H14F3N3O2S
Molecular Mass: 381.3721696
Monoisotopic Mass: 381.07588236
SMILES and InChIs

SMILES:
c1(cc(n(n1)c1ccc(cc1)S(=O)(=O)N)c1cc(ccc1)C)C(F)(F)F
Canonical SMILES:
Cc1cccc(c1)c1cc(nn1c1ccc(cc1)S(=O)(=O)N)C(F)(F)F
InChI:
InChI=1S/C17H14F3N3O2S/c1-11-3-2-4-12(9-11)15-10-16(17(18,19)20)22-23(15)13-5-7-14(8-6-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)
InChIKey:
MPVPOTMPKLOUHZ-UHFFFAOYSA-N

Cite this record

CBID:166564 http://www.chembase.cn/molecule-166564.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[5-(3-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzene-1-sulfonamide
IUPAC Traditional name
4-[5-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
Synonyms
4-[5-(3-Methylphenyl)-3-trifluoromethyl-1H-pyrazol-1-yl]benzenesulfonamide
4-Desmethyl-3-methyl Celecoxib
CAS Number
170570-01-1
PubChem SID
162260697
PubChem CID
10199832

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D293040 external link Add to cart
PubChem 10199832 external link
Data Source Data ID Price
TRC
D293040 external link Add to cart Please log in.
Data Source Data ID
PubChem 10199832 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.701112  H Acceptors
H Donor LogD (pH = 5.5) 4.009439 
LogD (pH = 7.4) 4.0092497  Log P 4.009442 
Molar Refractivity 92.2342 cm3 Polarizability 36.378403 Å3
Polar Surface Area 77.98 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D293040 external link
A meta positional isomer of Celecoxib (C251000) with selective inhibitory activity against human cyclooxygenase-2.

REFERENCES

REFERENCES

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  • • Sreenivas, R.D. et al.: J. Pharmac. Biomed. Anal., 25, 21 (2001)
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PATENTS

PATENTS

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INTERNET

INTERNET

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