QO 58

CAT: 0926-JAC53662-01Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0926-JAC53662-01Size:50 mg

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

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CAS Number

1259536-62-3

Smiles

C1=CC=C (C=C1) C2=C (NN3C2=NC (=CC3=O) C4=CC (=C (N=C4Cl) Cl) F) C (F) (F) F

Molecular Formula

C18H8Cl2F4N4O

Molecular Weight

443.2 g/mol

Controlled

Chemical Information

5-(2,6-dichloro-5-fluoropyridin-3-yl)-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

CAS Number	1259536-62-3
PubChem CID	51351551
IUPAC Name	5-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
Molecular Formula	C18H8Cl2F4N4O
Molecular Weight	443.2
XLogP	4.8
Topological Polar Surface Area	57.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	2
Heavy Atom Count	29
Formal Charge	0
Complexity	791

SMILES

C1=CC=C(C=C1)C2=C(NN3C2=NC(=CC3=O)C4=CC(=C(N=C4Cl)Cl)F)C(F)(F)F

InChI

InChI=1S/C18H8Cl2F4N4O/c19-15-9(6-10(21)16(20)26-15)11-7-12(29)28-17(25-11)13(8-4-2-1-3-5-8)14(27-28)18(22,23)24/h1-7,27H

InChIKey

ZOLHKPWSDFSDKA-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1259536-62-3

CID: 51351551

Formula: C18H8Cl2F4N4O

MW: 443.2

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	443.2
XLogP3	4.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	2
Exact Mass	442.0011289
Monoisotopic Mass	442.0011289
Topological Polar Surface Area	57.6 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	791
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

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