2,2,2-trifluoro-1-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]ethanone

C10H11F3N4O3 — CID 142603049

IUPAC2,2,2-trifluoro-1-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]ethanone
SMILESO=C(N1CCC(n2cc([N+](=O)[O-])cn2)CC1)C(F)(F)F
InChIInChI=1S/C10H11F3N4O3/c11-10(12,13)9(18)15-3-1-7(2-4-15)16-6-8(5-14-16)17(19)20/h5-7H,1-4H2
InChIKeyJOLSIMHMJOLQJG-UHFFFAOYSA-N
MW292.22 g/mol
LogP1.52
Rot. Bonds2

About 2,2,2-trifluoro-1-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]ethanone

2,2,2-trifluoro-1-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]ethanone (PubChem CID 142603049) has the molecular formula C10H11F3N4O3 and a molecular weight of 292.22 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]ethanone
PubChem CID142603049
Molecular FormulaC10H11F3N4O3
Molecular Weight292.22 g/mol
Exact Mass292.08
IUPAC Name2,2,2-trifluoro-1-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]ethanone
SMILESO=C(N1CCC(n2cc([N+](=O)[O-])cn2)CC1)C(F)(F)F
InChIInChI=1S/C10H11F3N4O3/c11-10(12,13)9(18)15-3-1-7(2-4-15)16-6-8(5-14-16)17(19)20/h5-7H,1-4H2
InChIKeyJOLSIMHMJOLQJG-UHFFFAOYSA-N
XLogP1.52
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
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 2,2,2-trifluoro-1-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]ethanone (CID 142603049) is 2,2,2-trifluoro-1-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]ethanone is O=C(N1CCC(n2cc([N+](=O)[O-])cn2)CC1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]ethanone?
The InChIKey is JOLSIMHMJOLQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N4O3/c11-10(12,13)9(18)15-3-1-7(2-4-15)16-6-8(5-14-16)17(19)20/h5-7H,1-4H2.
What are the key properties of 2,2,2-trifluoro-1-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]ethanone?
2,2,2-trifluoro-1-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]ethanone has a molecular weight of 292.22 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 142603049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).