COX-2-IN-2 5mg

CAT: 0628-A20048-5Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0628-A20048-5Size:5 mg

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

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CAS Number

134729-13-8

Chemical Information

Cox2-IN-1

CAS Number	134729-13-8
PubChem CID	10042938
IUPAC Name	1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrazole-3-carbonitrile
Molecular Formula	C17H12FN3O2S
Molecular Weight	341.4
XLogP	2.9
Topological Polar Surface Area	84.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Heavy Atom Count	24
Formal Charge	0
Complexity	581

SMILES

CS(=O)(=O)C1=CC=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)F)C#N

InChI

InChI=1S/C17H12FN3O2S/c1-24(22,23)16-8-2-12(3-9-16)17-10-14(11-19)20-21(17)15-6-4-13(18)5-7-15/h2-10H,1H3

InChIKey

NKBRWXWNSUIHNI-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 134729-13-8

CID: 10042938

Formula: C17H12FN3O2S

MW: 341.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	341.4
XLogP3	2.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	341.06342597
Monoisotopic Mass	341.06342597
Topological Polar Surface Area	84.1 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	581
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