Cypyrafluone

CAT: 1596-AR-C08820-02Size: 25 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-C08820-02Size:25 Units

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CAS Number

1855929-45-1

Molecular Formula

C20H19ClF3N3O3

Molecular Weight

441.84

API Name

Cypyrafluone

Chemical Information

Cypyrafluone

CAS Number	1855929-45-1
PubChem CID	139509773
IUPAC Name	1-[2-chloro-3-(5-cyclopropyl-2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-6-(trifluoromethyl)phenyl]piperidin-2-one
Molecular Formula	C20H19ClF3N3O3
Molecular Weight	441.8
XLogP	3.3
Topological Polar Surface Area	69.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	4
Heavy Atom Count	30
Formal Charge	0
Complexity	796

SMILES

CN1C(=O)C(=C(N1)C2CC2)C(=O)C3=C(C(=C(C=C3)C(F)(F)F)N4CCCCC4=O)Cl

InChI

InChI=1S/C20H19ClF3N3O3/c1-26-19(30)14(16(25-26)10-5-6-10)18(29)11-7-8-12(20(22,23)24)17(15(11)21)27-9-3-2-4-13(27)28/h7-8,10,25H,2-6,9H2,1H3

InChIKey

GDXHMHWPNWMZGI-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1855929-45-1

CID: 139509773

Formula: C20H19ClF3N3O3

MW: 441.8

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	441.8
XLogP3	3.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	4
Exact Mass	441.1067037
Monoisotopic Mass	441.1067037
Topological Polar Surface Area	69.7 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	796
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
GTR19240596-01	Cypyrafluone