PYZD-4409

CAT: 0926-YRA14878-01Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0926-YRA14878-01Size:25 mg

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

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CAS Number

423148-78-1

MDL Number

MFCD01828668

Smiles

C1=CC (=C (C=C1N2C (=O) /C (=C/C3=CC=C (O3) [N+] (=O) [O-]) /C (=O) N2) Cl) F

Molecular Formula

C14H7ClFN3O5

Molecular Weight

351.67 g/mol

Controlled

Chemical Information

1-(3-Chloro-4-fluorophenyl)-4-[(5-nitro-2-furyl)methylene]-3,5-pyrazolidinedione

CAS Number	423148-78-1
PubChem CID	60111983
IUPAC Name	(4Z)-1-(3-chloro-4-fluorophenyl)-4-[(5-nitrofuran-2-yl)methylidene]pyrazolidine-3,5-dione
Molecular Formula	C14H7ClFN3O5
Molecular Weight	351.67
XLogP	2.8
Topological Polar Surface Area	108
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	2
Heavy Atom Count	24
Formal Charge	0
Complexity	595

SMILES

C1=CC(=C(C=C1N2C(=O)/C(=C\C3=CC=C(O3)[N+](=O)[O-])/C(=O)N2)Cl)F

InChI

InChI=1S/C14H7ClFN3O5/c15-10-5-7(1-3-11(10)16)18-14(21)9(13(20)17-18)6-8-2-4-12(24-8)19(22)23/h1-6H,(H,17,20)/b9-6-

InChIKey

MSYMKEYWUWVZQY-TWGQIWQCSA-N

Chemical Structure

2D Structure

CAS: 423148-78-1

CID: 60111983

Formula: C14H7ClFN3O5

MW: 351.67

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	351.67
XLogP3	2.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	2
Exact Mass	351.0058262
Monoisotopic Mass	351.0058262
Topological Polar Surface Area	108 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	595
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes