1-(2-fluoroethyl)-4-nitropyrazole

C5H6FN3O2 — CID 58464989

IUPAC1-(2-fluoroethyl)-4-nitropyrazole
SMILESO=[N+]([O-])c1cnn(CCF)c1
InChIInChI=1S/C5H6FN3O2/c6-1-2-8-4-5(3-7-8)9(10)11/h3-4H,1-2H2
InChIKeyRKIKDIVGRMPBJM-UHFFFAOYSA-N
MW159.12 g/mol
LogP0.76
Rot. Bonds3

About 1-(2-fluoroethyl)-4-nitropyrazole

1-(2-fluoroethyl)-4-nitropyrazole (PubChem CID 58464989) has the molecular formula C5H6FN3O2 and a molecular weight of 159.12 g/mol. Its IUPAC name is 1-(2-fluoroethyl)-4-nitropyrazole.

Molecular Properties

Compound Name1-(2-fluoroethyl)-4-nitropyrazole
PubChem CID58464989
Molecular FormulaC5H6FN3O2
Molecular Weight159.12 g/mol
Exact Mass159.04
IUPAC Name1-(2-fluoroethyl)-4-nitropyrazole
SMILESO=[N+]([O-])c1cnn(CCF)c1
InChIInChI=1S/C5H6FN3O2/c6-1-2-8-4-5(3-7-8)9(10)11/h3-4H,1-2H2
InChIKeyRKIKDIVGRMPBJM-UHFFFAOYSA-N
XLogP0.76
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.12
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-(2-fluoroethyl)-4-nitropyrazole?
The IUPAC name of 1-(2-fluoroethyl)-4-nitropyrazole (CID 58464989) is 1-(2-fluoroethyl)-4-nitropyrazole.
What is the SMILES notation for 1-(2-fluoroethyl)-4-nitropyrazole?
The canonical SMILES for 1-(2-fluoroethyl)-4-nitropyrazole is O=[N+]([O-])c1cnn(CCF)c1.
What is the InChIKey of 1-(2-fluoroethyl)-4-nitropyrazole?
The InChIKey is RKIKDIVGRMPBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6FN3O2/c6-1-2-8-4-5(3-7-8)9(10)11/h3-4H,1-2H2.
What are the key properties of 1-(2-fluoroethyl)-4-nitropyrazole?
1-(2-fluoroethyl)-4-nitropyrazole has a molecular weight of 159.12 g/mol, XLogP of 0.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoroethyl)-4-nitropyrazole is sourced from PubChem (CID 58464989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).