4-nitro-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazole

C9H10F3N3O3 — CID 142603027

IUPAC4-nitro-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazole
SMILESO=[N+]([O-])c1cn(C2CCOCC2)nc1C(F)(F)F
InChIInChI=1S/C9H10F3N3O3/c10-9(11,12)8-7(15(16)17)5-14(13-8)6-1-3-18-4-2-6/h5-6H,1-4H2
InChIKeyAKTSUTFQKLIJMB-UHFFFAOYSA-N
MW265.19 g/mol
LogP2.16
Rot. Bonds2

About 4-nitro-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazole

4-nitro-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazole (PubChem CID 142603027) has the molecular formula C9H10F3N3O3 and a molecular weight of 265.19 g/mol. Its IUPAC name is 4-nitro-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name4-nitro-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazole
PubChem CID142603027
Molecular FormulaC9H10F3N3O3
Molecular Weight265.19 g/mol
Exact Mass265.07
IUPAC Name4-nitro-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazole
SMILESO=[N+]([O-])c1cn(C2CCOCC2)nc1C(F)(F)F
InChIInChI=1S/C9H10F3N3O3/c10-9(11,12)8-7(15(16)17)5-14(13-8)6-1-3-18-4-2-6/h5-6H,1-4H2
InChIKeyAKTSUTFQKLIJMB-UHFFFAOYSA-N
XLogP2.16
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.19
LogP ≤ 52.16
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 4-nitro-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazole 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 4-nitro-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazole?
The IUPAC name of 4-nitro-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazole (CID 142603027) is 4-nitro-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 4-nitro-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 4-nitro-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazole is O=[N+]([O-])c1cn(C2CCOCC2)nc1C(F)(F)F.
What is the InChIKey of 4-nitro-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazole?
The InChIKey is AKTSUTFQKLIJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O3/c10-9(11,12)8-7(15(16)17)5-14(13-8)6-1-3-18-4-2-6/h5-6H,1-4H2.
What are the key properties of 4-nitro-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazole?
4-nitro-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazole has a molecular weight of 265.19 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 142603027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).