3-(4-nitropyrazol-1-yl)-1-(2,2,2-trifluoroethyl)piperidin-2-one

C10H11F3N4O3 — CID 84597497

IUPAC3-(4-nitropyrazol-1-yl)-1-(2,2,2-trifluoroethyl)piperidin-2-one
SMILESO=C1C(n2cc([N+](=O)[O-])cn2)CCCN1CC(F)(F)F
InChIInChI=1S/C10H11F3N4O3/c11-10(12,13)6-15-3-1-2-8(9(15)18)16-5-7(4-14-16)17(19)20/h4-5,8H,1-3,6H2
InChIKeyVUIVITBTFNEWHG-UHFFFAOYSA-N
MW292.22 g/mol
LogP1.52
Rot. Bonds3

About 3-(4-nitropyrazol-1-yl)-1-(2,2,2-trifluoroethyl)piperidin-2-one

3-(4-nitropyrazol-1-yl)-1-(2,2,2-trifluoroethyl)piperidin-2-one (PubChem CID 84597497) has the molecular formula C10H11F3N4O3 and a molecular weight of 292.22 g/mol. Its IUPAC name is 3-(4-nitropyrazol-1-yl)-1-(2,2,2-trifluoroethyl)piperidin-2-one.

Molecular Properties

Compound Name3-(4-nitropyrazol-1-yl)-1-(2,2,2-trifluoroethyl)piperidin-2-one
PubChem CID84597497
Molecular FormulaC10H11F3N4O3
Molecular Weight292.22 g/mol
Exact Mass292.08
IUPAC Name3-(4-nitropyrazol-1-yl)-1-(2,2,2-trifluoroethyl)piperidin-2-one
SMILESO=C1C(n2cc([N+](=O)[O-])cn2)CCCN1CC(F)(F)F
InChIInChI=1S/C10H11F3N4O3/c11-10(12,13)6-15-3-1-2-8(9(15)18)16-5-7(4-14-16)17(19)20/h4-5,8H,1-3,6H2
InChIKeyVUIVITBTFNEWHG-UHFFFAOYSA-N
XLogP1.52
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.22
LogP ≤ 51.52
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)-1-(2,2,2-trifluoroethyl)piperidin-2-one?
The IUPAC name of 3-(4-nitropyrazol-1-yl)-1-(2,2,2-trifluoroethyl)piperidin-2-one (CID 84597497) is 3-(4-nitropyrazol-1-yl)-1-(2,2,2-trifluoroethyl)piperidin-2-one.
What is the SMILES notation for 3-(4-nitropyrazol-1-yl)-1-(2,2,2-trifluoroethyl)piperidin-2-one?
The canonical SMILES for 3-(4-nitropyrazol-1-yl)-1-(2,2,2-trifluoroethyl)piperidin-2-one is O=C1C(n2cc([N+](=O)[O-])cn2)CCCN1CC(F)(F)F.
What is the InChIKey of 3-(4-nitropyrazol-1-yl)-1-(2,2,2-trifluoroethyl)piperidin-2-one?
The InChIKey is VUIVITBTFNEWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N4O3/c11-10(12,13)6-15-3-1-2-8(9(15)18)16-5-7(4-14-16)17(19)20/h4-5,8H,1-3,6H2.
What are the key properties of 3-(4-nitropyrazol-1-yl)-1-(2,2,2-trifluoroethyl)piperidin-2-one?
3-(4-nitropyrazol-1-yl)-1-(2,2,2-trifluoroethyl)piperidin-2-one has a molecular weight of 292.22 g/mol, XLogP of 1.52, 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)-1-(2,2,2-trifluoroethyl)piperidin-2-one is sourced from PubChem (CID 84597497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).