TP-10

CAT: 0607-BA8170-5Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0607-BA8170-5Size:5 mg

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

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CAS Number

898563-00-3

Form

A solid

Molecular Formula

C26H19F3N4O

Molecular Weight

460.45

Shipping Conditions

Blue ice

Storage Conditions

-20°C.

Chemical Information

2-{4-[4-Pyridin-4-YL-1-(2,2,2-trifluoro-ethyl)-1H-pyrazol-3-YL]-phenoxymethyl}-quinoline

CAS Number	898563-00-3
PubChem CID	11648276
IUPAC Name	2-[[4-[4-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]methyl]quinoline
Molecular Formula	C26H19F3N4O
Molecular Weight	460.4
XLogP	5.3
Topological Polar Surface Area	52.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	6
Heavy Atom Count	34
Formal Charge	0
Complexity	636

SMILES

C1=CC=C2C(=C1)C=CC(=N2)COC3=CC=C(C=C3)C4=NN(C=C4C5=CC=NC=C5)CC(F)(F)F

InChI

InChI=1S/C26H19F3N4O/c27-26(28,29)17-33-15-23(18-11-13-30-14-12-18)25(32-33)20-6-9-22(10-7-20)34-16-21-8-5-19-3-1-2-4-24(19)31-21/h1-15H,16-17H2

InChIKey

NOIXNOMHHWGUTG-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 898563-00-3

CID: 11648276

Formula: C26H19F3N4O

MW: 460.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	460.4
XLogP3	5.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	6
Exact Mass	460.15109573
Monoisotopic Mass	460.15109573
Topological Polar Surface Area	52.8 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	636
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