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

C6H8FN3O2 — CID 86207942

IUPAC1-(2-fluoroethyl)-3-methyl-4-nitropyrazole
SMILESCc1nn(CCF)cc1[N+](=O)[O-]
InChIInChI=1S/C6H8FN3O2/c1-5-6(10(11)12)4-9(8-5)3-2-7/h4H,2-3H2,1H3
InChIKeyWEBMFFAOYTXXND-UHFFFAOYSA-N
MW173.15 g/mol
LogP1.07
Rot. Bonds3

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

1-(2-fluoroethyl)-3-methyl-4-nitropyrazole (PubChem CID 86207942) has the molecular formula C6H8FN3O2 and a molecular weight of 173.15 g/mol. Its IUPAC name is 1-(2-fluoroethyl)-3-methyl-4-nitropyrazole.

Molecular Properties

Compound Name1-(2-fluoroethyl)-3-methyl-4-nitropyrazole
PubChem CID86207942
Molecular FormulaC6H8FN3O2
Molecular Weight173.15 g/mol
Exact Mass173.06
IUPAC Name1-(2-fluoroethyl)-3-methyl-4-nitropyrazole
SMILESCc1nn(CCF)cc1[N+](=O)[O-]
InChIInChI=1S/C6H8FN3O2/c1-5-6(10(11)12)4-9(8-5)3-2-7/h4H,2-3H2,1H3
InChIKeyWEBMFFAOYTXXND-UHFFFAOYSA-N
XLogP1.07
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 ≤ 51.07
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)-3-methyl-4-nitropyrazole?
The IUPAC name of 1-(2-fluoroethyl)-3-methyl-4-nitropyrazole (CID 86207942) is 1-(2-fluoroethyl)-3-methyl-4-nitropyrazole.
What is the SMILES notation for 1-(2-fluoroethyl)-3-methyl-4-nitropyrazole?
The canonical SMILES for 1-(2-fluoroethyl)-3-methyl-4-nitropyrazole is Cc1nn(CCF)cc1[N+](=O)[O-].
What is the InChIKey of 1-(2-fluoroethyl)-3-methyl-4-nitropyrazole?
The InChIKey is WEBMFFAOYTXXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8FN3O2/c1-5-6(10(11)12)4-9(8-5)3-2-7/h4H,2-3H2,1H3.
What are the key properties of 1-(2-fluoroethyl)-3-methyl-4-nitropyrazole?
1-(2-fluoroethyl)-3-methyl-4-nitropyrazole has a molecular weight of 173.15 g/mol, XLogP of 1.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoroethyl)-3-methyl-4-nitropyrazole is sourced from PubChem (CID 86207942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).