3-(2-fluoroethyl)-1-methyl-4-nitropyrazole

C6H8FN3O2 — CID 122516517

IUPAC3-(2-fluoroethyl)-1-methyl-4-nitropyrazole
SMILESCn1cc([N+](=O)[O-])c(CCF)n1
InChIInChI=1S/C6H8FN3O2/c1-9-4-6(10(11)12)5(8-9)2-3-7/h4H,2-3H2,1H3
InChIKeyWFGTVXXVXWPQGJ-UHFFFAOYSA-N
MW173.15 g/mol
LogP0.84
Rot. Bonds3

About 3-(2-fluoroethyl)-1-methyl-4-nitropyrazole

3-(2-fluoroethyl)-1-methyl-4-nitropyrazole (PubChem CID 122516517) has the molecular formula C6H8FN3O2 and a molecular weight of 173.15 g/mol. Its IUPAC name is 3-(2-fluoroethyl)-1-methyl-4-nitropyrazole.

Molecular Properties

Compound Name3-(2-fluoroethyl)-1-methyl-4-nitropyrazole
PubChem CID122516517
Molecular FormulaC6H8FN3O2
Molecular Weight173.15 g/mol
Exact Mass173.06
IUPAC Name3-(2-fluoroethyl)-1-methyl-4-nitropyrazole
SMILESCn1cc([N+](=O)[O-])c(CCF)n1
InChIInChI=1S/C6H8FN3O2/c1-9-4-6(10(11)12)5(8-9)2-3-7/h4H,2-3H2,1H3
InChIKeyWFGTVXXVXWPQGJ-UHFFFAOYSA-N
XLogP0.84
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.15
LogP ≤ 50.84
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 3-(2-fluoroethyl)-1-methyl-4-nitropyrazole?
The IUPAC name of 3-(2-fluoroethyl)-1-methyl-4-nitropyrazole (CID 122516517) is 3-(2-fluoroethyl)-1-methyl-4-nitropyrazole.
What is the SMILES notation for 3-(2-fluoroethyl)-1-methyl-4-nitropyrazole?
The canonical SMILES for 3-(2-fluoroethyl)-1-methyl-4-nitropyrazole is Cn1cc([N+](=O)[O-])c(CCF)n1.
What is the InChIKey of 3-(2-fluoroethyl)-1-methyl-4-nitropyrazole?
The InChIKey is WFGTVXXVXWPQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8FN3O2/c1-9-4-6(10(11)12)5(8-9)2-3-7/h4H,2-3H2,1H3.
What are the key properties of 3-(2-fluoroethyl)-1-methyl-4-nitropyrazole?
3-(2-fluoroethyl)-1-methyl-4-nitropyrazole has a molecular weight of 173.15 g/mol, XLogP of 0.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoroethyl)-1-methyl-4-nitropyrazole is sourced from PubChem (CID 122516517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).