1-(2-ethylpiperidin-1-yl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanone

C13H20N4O3 — CID 3099443

IUPAC1-(2-ethylpiperidin-1-yl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanone
SMILESCCC1CCCCN1C(=O)Cn1nc([N+](=O)[O-])cc1C
InChIInChI=1S/C13H20N4O3/c1-3-11-6-4-5-7-15(11)13(18)9-16-10(2)8-12(14-16)17(19)20/h8,11H,3-7,9H2,1-2H3
InChIKeyYDADEXDRJIFZIR-UHFFFAOYSA-N
MW280.33 g/mol
LogP1.89
Rot. Bonds4

About 1-(2-ethylpiperidin-1-yl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanone

1-(2-ethylpiperidin-1-yl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanone (PubChem CID 3099443) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 1-(2-ethylpiperidin-1-yl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(2-ethylpiperidin-1-yl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanone
PubChem CID3099443
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name1-(2-ethylpiperidin-1-yl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanone
SMILESCCC1CCCCN1C(=O)Cn1nc([N+](=O)[O-])cc1C
InChIInChI=1S/C13H20N4O3/c1-3-11-6-4-5-7-15(11)13(18)9-16-10(2)8-12(14-16)17(19)20/h8,11H,3-7,9H2,1-2H3
InChIKeyYDADEXDRJIFZIR-UHFFFAOYSA-N
XLogP1.89
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 51.89
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 1-(2-ethylpiperidin-1-yl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanone?
The IUPAC name of 1-(2-ethylpiperidin-1-yl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanone (CID 3099443) is 1-(2-ethylpiperidin-1-yl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanone.
What is the SMILES notation for 1-(2-ethylpiperidin-1-yl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanone?
The canonical SMILES for 1-(2-ethylpiperidin-1-yl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanone is CCC1CCCCN1C(=O)Cn1nc([N+](=O)[O-])cc1C.
What is the InChIKey of 1-(2-ethylpiperidin-1-yl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanone?
The InChIKey is YDADEXDRJIFZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-3-11-6-4-5-7-15(11)13(18)9-16-10(2)8-12(14-16)17(19)20/h8,11H,3-7,9H2,1-2H3.
What are the key properties of 1-(2-ethylpiperidin-1-yl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanone?
1-(2-ethylpiperidin-1-yl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanone has a molecular weight of 280.33 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylpiperidin-1-yl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanone is sourced from PubChem (CID 3099443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).