1-(3-fluorooxan-4-yl)-3-methyl-4-nitropyrazole

C9H12FN3O3 — CID 90010482

IUPAC1-(3-fluorooxan-4-yl)-3-methyl-4-nitropyrazole
SMILESCc1nn(C2CCOCC2F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H12FN3O3/c1-6-9(13(14)15)4-12(11-6)8-2-3-16-5-7(8)10/h4,7-8H,2-3,5H2,1H3
InChIKeyYTQLISXNJNWZJY-UHFFFAOYSA-N
MW229.21 g/mol
LogP1.40
Rot. Bonds2

About 1-(3-fluorooxan-4-yl)-3-methyl-4-nitropyrazole

1-(3-fluorooxan-4-yl)-3-methyl-4-nitropyrazole (PubChem CID 90010482) has the molecular formula C9H12FN3O3 and a molecular weight of 229.21 g/mol. Its IUPAC name is 1-(3-fluorooxan-4-yl)-3-methyl-4-nitropyrazole.

Molecular Properties

Compound Name1-(3-fluorooxan-4-yl)-3-methyl-4-nitropyrazole
PubChem CID90010482
Molecular FormulaC9H12FN3O3
Molecular Weight229.21 g/mol
Exact Mass229.09
IUPAC Name1-(3-fluorooxan-4-yl)-3-methyl-4-nitropyrazole
SMILESCc1nn(C2CCOCC2F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H12FN3O3/c1-6-9(13(14)15)4-12(11-6)8-2-3-16-5-7(8)10/h4,7-8H,2-3,5H2,1H3
InChIKeyYTQLISXNJNWZJY-UHFFFAOYSA-N
XLogP1.40
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.21
LogP ≤ 51.40
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'}

Analyze 1-(3-fluorooxan-4-yl)-3-methyl-4-nitropyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorooxan-4-yl)-3-methyl-4-nitropyrazole?
The IUPAC name of 1-(3-fluorooxan-4-yl)-3-methyl-4-nitropyrazole (CID 90010482) is 1-(3-fluorooxan-4-yl)-3-methyl-4-nitropyrazole.
What is the SMILES notation for 1-(3-fluorooxan-4-yl)-3-methyl-4-nitropyrazole?
The canonical SMILES for 1-(3-fluorooxan-4-yl)-3-methyl-4-nitropyrazole is Cc1nn(C2CCOCC2F)cc1[N+](=O)[O-].
What is the InChIKey of 1-(3-fluorooxan-4-yl)-3-methyl-4-nitropyrazole?
The InChIKey is YTQLISXNJNWZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FN3O3/c1-6-9(13(14)15)4-12(11-6)8-2-3-16-5-7(8)10/h4,7-8H,2-3,5H2,1H3.
What are the key properties of 1-(3-fluorooxan-4-yl)-3-methyl-4-nitropyrazole?
1-(3-fluorooxan-4-yl)-3-methyl-4-nitropyrazole has a molecular weight of 229.21 g/mol, XLogP of 1.40, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorooxan-4-yl)-3-methyl-4-nitropyrazole is sourced from PubChem (CID 90010482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).