3-(4-nitropyrazol-1-yl)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane

C12H15F3N4O2 — CID 162366623

IUPAC3-(4-nitropyrazol-1-yl)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane
SMILESO=[N+]([O-])c1cnn(C2CC3CCC(C2)N3CC(F)(F)F)c1
InChIInChI=1S/C12H15F3N4O2/c13-12(14,15)7-17-8-1-2-9(17)4-10(3-8)18-6-11(5-16-18)19(20)21/h5-6,8-10H,1-4,7H2
InChIKeyPUYXROSABYFAAK-UHFFFAOYSA-N
MW304.27 g/mol
LogP2.52
Rot. Bonds3

About 3-(4-nitropyrazol-1-yl)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane

3-(4-nitropyrazol-1-yl)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane (PubChem CID 162366623) has the molecular formula C12H15F3N4O2 and a molecular weight of 304.27 g/mol. Its IUPAC name is 3-(4-nitropyrazol-1-yl)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-(4-nitropyrazol-1-yl)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane
PubChem CID162366623
Molecular FormulaC12H15F3N4O2
Molecular Weight304.27 g/mol
Exact Mass304.11
IUPAC Name3-(4-nitropyrazol-1-yl)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane
SMILESO=[N+]([O-])c1cnn(C2CC3CCC(C2)N3CC(F)(F)F)c1
InChIInChI=1S/C12H15F3N4O2/c13-12(14,15)7-17-8-1-2-9(17)4-10(3-8)18-6-11(5-16-18)19(20)21/h5-6,8-10H,1-4,7H2
InChIKeyPUYXROSABYFAAK-UHFFFAOYSA-N
XLogP2.52
TPSA64.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 52.52
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-nitropyrazol-1-yl)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane?
The IUPAC name of 3-(4-nitropyrazol-1-yl)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane (CID 162366623) is 3-(4-nitropyrazol-1-yl)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-(4-nitropyrazol-1-yl)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-(4-nitropyrazol-1-yl)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane is O=[N+]([O-])c1cnn(C2CC3CCC(C2)N3CC(F)(F)F)c1.
What is the InChIKey of 3-(4-nitropyrazol-1-yl)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane?
The InChIKey is PUYXROSABYFAAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N4O2/c13-12(14,15)7-17-8-1-2-9(17)4-10(3-8)18-6-11(5-16-18)19(20)21/h5-6,8-10H,1-4,7H2.
What are the key properties of 3-(4-nitropyrazol-1-yl)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane?
3-(4-nitropyrazol-1-yl)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane has a molecular weight of 304.27 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitropyrazol-1-yl)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 162366623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).