Methylhydroxy-Celecoxib

CAT: 1299-RM-C120331-02Size: 25 mgDry Ice: NoHazardous: No

1 / 1

CAT#:1299-RM-C120331-02Size:25 mg

Selected

24/48H Stock Items & 2 to 6 Weeks non Stock Items.

Quick Request Actions

CAS Number

170571-00-3

Synonyms

4- (5- (4- (hydroxymethyl) phenyl) -3- (trifluoromethyl) -1H-pyrazol-1-yl) benzenesulfonamide

Molecular Formula

C17H14F3N3O3S

Molecular Weight

397.37

Target Alternative Name

Celecoxib

Product Name Synonym

4- (5- (4- (hydroxymethyl) phenyl) -3- (trifluoromethyl) -1H-pyrazol-1-yl) benzenesulfonamide

Chemical Information

4'-Hydroxycelecoxib

Hydroxycelecoxib is a member of pyrazoles and a ring assembly.

CAS Number	170571-00-3
PubChem CID	9908776
IUPAC Name	4-[5-[4-(hydroxymethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
Molecular Formula	C17H14F3N3O3S
Molecular Weight	397.4
XLogP	2.2
Topological Polar Surface Area	107
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	4
Heavy Atom Count	27
Formal Charge	0
Complexity	595

SMILES

C1=CC(=CC=C1CO)C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)(F)F

InChI

InChI=1S/C17H14F3N3O3S/c18-17(19,20)16-9-15(12-3-1-11(10-24)2-4-12)23(22-16)13-5-7-14(8-6-13)27(21,25)26/h1-9,24H,10H2,(H2,21,25,26)

InChIKey

ICRSYPPLGADZKA-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 170571-00-3

CID: 9908776

Formula: C17H14F3N3O3S

MW: 397.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	397.4
XLogP3	2.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	4
Exact Mass	397.07079698
Monoisotopic Mass	397.07079698
Topological Polar Surface Area	107 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	595
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
T0466-01	Celecoxib