5-chloro-1-(3-fluorooxan-4-yl)-4-nitropyrazole

C8H9ClFN3O3 — CID 118288836

IUPAC5-chloro-1-(3-fluorooxan-4-yl)-4-nitropyrazole
SMILESO=[N+]([O-])c1cnn(C2CCOCC2F)c1Cl
InChIInChI=1S/C8H9ClFN3O3/c9-8-7(13(14)15)3-11-12(8)6-1-2-16-4-5(6)10/h3,5-6H,1-2,4H2
InChIKeyOWKNRAFOFWTEJG-UHFFFAOYSA-N
MW249.63 g/mol
LogP1.74
Rot. Bonds2

About 5-chloro-1-(3-fluorooxan-4-yl)-4-nitropyrazole

5-chloro-1-(3-fluorooxan-4-yl)-4-nitropyrazole (PubChem CID 118288836) has the molecular formula C8H9ClFN3O3 and a molecular weight of 249.63 g/mol. Its IUPAC name is 5-chloro-1-(3-fluorooxan-4-yl)-4-nitropyrazole.

Molecular Properties

Compound Name5-chloro-1-(3-fluorooxan-4-yl)-4-nitropyrazole
PubChem CID118288836
Molecular FormulaC8H9ClFN3O3
Molecular Weight249.63 g/mol
Exact Mass249.03
IUPAC Name5-chloro-1-(3-fluorooxan-4-yl)-4-nitropyrazole
SMILESO=[N+]([O-])c1cnn(C2CCOCC2F)c1Cl
InChIInChI=1S/C8H9ClFN3O3/c9-8-7(13(14)15)3-11-12(8)6-1-2-16-4-5(6)10/h3,5-6H,1-2,4H2
InChIKeyOWKNRAFOFWTEJG-UHFFFAOYSA-N
XLogP1.74
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.63
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(3-fluorooxan-4-yl)-4-nitropyrazole?
The IUPAC name of 5-chloro-1-(3-fluorooxan-4-yl)-4-nitropyrazole (CID 118288836) is 5-chloro-1-(3-fluorooxan-4-yl)-4-nitropyrazole.
What is the SMILES notation for 5-chloro-1-(3-fluorooxan-4-yl)-4-nitropyrazole?
The canonical SMILES for 5-chloro-1-(3-fluorooxan-4-yl)-4-nitropyrazole is O=[N+]([O-])c1cnn(C2CCOCC2F)c1Cl.
What is the InChIKey of 5-chloro-1-(3-fluorooxan-4-yl)-4-nitropyrazole?
The InChIKey is OWKNRAFOFWTEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClFN3O3/c9-8-7(13(14)15)3-11-12(8)6-1-2-16-4-5(6)10/h3,5-6H,1-2,4H2.
What are the key properties of 5-chloro-1-(3-fluorooxan-4-yl)-4-nitropyrazole?
5-chloro-1-(3-fluorooxan-4-yl)-4-nitropyrazole has a molecular weight of 249.63 g/mol, XLogP of 1.74, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(3-fluorooxan-4-yl)-4-nitropyrazole is sourced from PubChem (CID 118288836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).