1-(2-fluoroethyl)-3-methyl-4-nitropyrazole;1-(2-fluoroethyl)-5-methyl-4-nitropyrazole

C12H16F2N6O4 — CID 157264424

IUPAC1-(2-fluoroethyl)-3-methyl-4-nitropyrazole;1-(2-fluoroethyl)-5-methyl-4-nitropyrazole
SMILESCc1c([N+](=O)[O-])cnn1CCF.Cc1nn(CCF)cc1[N+](=O)[O-]
InChIInChI=1S/2C6H8FN3O2/c1-5-6(10(11)12)4-9(8-5)3-2-7;1-5-6(10(11)12)4-8-9(5)3-2-7/h2*4H,2-3H2,1H3
InChIKeyAXVITVLVZKQVJR-UHFFFAOYSA-N
MW346.29 g/mol
LogP2.14
Rot. Bonds6

About 1-(2-fluoroethyl)-3-methyl-4-nitropyrazole;1-(2-fluoroethyl)-5-methyl-4-nitropyrazole

1-(2-fluoroethyl)-3-methyl-4-nitropyrazole;1-(2-fluoroethyl)-5-methyl-4-nitropyrazole (PubChem CID 157264424) has the molecular formula C12H16F2N6O4 and a molecular weight of 346.29 g/mol. Its IUPAC name is 1-(2-fluoroethyl)-3-methyl-4-nitropyrazole;1-(2-fluoroethyl)-5-methyl-4-nitropyrazole.

Molecular Properties

Compound Name1-(2-fluoroethyl)-3-methyl-4-nitropyrazole;1-(2-fluoroethyl)-5-methyl-4-nitropyrazole
PubChem CID157264424
Molecular FormulaC12H16F2N6O4
Molecular Weight346.29 g/mol
Exact Mass346.12
IUPAC Name1-(2-fluoroethyl)-3-methyl-4-nitropyrazole;1-(2-fluoroethyl)-5-methyl-4-nitropyrazole
SMILESCc1c([N+](=O)[O-])cnn1CCF.Cc1nn(CCF)cc1[N+](=O)[O-]
InChIInChI=1S/2C6H8FN3O2/c1-5-6(10(11)12)4-9(8-5)3-2-7;1-5-6(10(11)12)4-8-9(5)3-2-7/h2*4H,2-3H2,1H3
InChIKeyAXVITVLVZKQVJR-UHFFFAOYSA-N
XLogP2.14
TPSA121.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.29
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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;1-(2-fluoroethyl)-5-methyl-4-nitropyrazole?
The IUPAC name of 1-(2-fluoroethyl)-3-methyl-4-nitropyrazole;1-(2-fluoroethyl)-5-methyl-4-nitropyrazole (CID 157264424) is 1-(2-fluoroethyl)-3-methyl-4-nitropyrazole;1-(2-fluoroethyl)-5-methyl-4-nitropyrazole.
What is the SMILES notation for 1-(2-fluoroethyl)-3-methyl-4-nitropyrazole;1-(2-fluoroethyl)-5-methyl-4-nitropyrazole?
The canonical SMILES for 1-(2-fluoroethyl)-3-methyl-4-nitropyrazole;1-(2-fluoroethyl)-5-methyl-4-nitropyrazole is Cc1c([N+](=O)[O-])cnn1CCF.Cc1nn(CCF)cc1[N+](=O)[O-].
What is the InChIKey of 1-(2-fluoroethyl)-3-methyl-4-nitropyrazole;1-(2-fluoroethyl)-5-methyl-4-nitropyrazole?
The InChIKey is AXVITVLVZKQVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H8FN3O2/c1-5-6(10(11)12)4-9(8-5)3-2-7;1-5-6(10(11)12)4-8-9(5)3-2-7/h2*4H,2-3H2,1H3.
What are the key properties of 1-(2-fluoroethyl)-3-methyl-4-nitropyrazole;1-(2-fluoroethyl)-5-methyl-4-nitropyrazole?
1-(2-fluoroethyl)-3-methyl-4-nitropyrazole;1-(2-fluoroethyl)-5-methyl-4-nitropyrazole has a molecular weight of 346.29 g/mol, XLogP of 2.14, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoroethyl)-3-methyl-4-nitropyrazole;1-(2-fluoroethyl)-5-methyl-4-nitropyrazole is sourced from PubChem (CID 157264424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).