2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone

C14H22N4O3 — CID 8852227

IUPAC2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
SMILESCc1nn(CC(=O)N2[C@H](C)CCC[C@H]2C)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H22N4O3/c1-9-6-5-7-10(2)17(9)13(19)8-16-12(4)14(18(20)21)11(3)15-16/h9-10H,5-8H2,1-4H3/t9-,10-/m1/s1
InChIKeyVHCXMZYHGFEHBJ-NXEZZACHSA-N
MW294.36 g/mol
LogP2.20
Rot. Bonds3

About 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone (PubChem CID 8852227) has the molecular formula C14H22N4O3 and a molecular weight of 294.36 g/mol. Its IUPAC name is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
PubChem CID8852227
Molecular FormulaC14H22N4O3
Molecular Weight294.36 g/mol
Exact Mass294.17
IUPAC Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
SMILESCc1nn(CC(=O)N2[C@H](C)CCC[C@H]2C)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H22N4O3/c1-9-6-5-7-10(2)17(9)13(19)8-16-12(4)14(18(20)21)11(3)15-16/h9-10H,5-8H2,1-4H3/t9-,10-/m1/s1
InChIKeyVHCXMZYHGFEHBJ-NXEZZACHSA-N
XLogP2.20
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 52.20
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 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone with MolForge

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Related Compounds

2-(4-amino-3,5-dimethylpyrazol-1-yl)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 104966869
1-(azocan-1-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone
CID 40753587
1-(3,4-dihydroxypyrrolidin-1-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone
CID 106671484
1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone
CID 9395553
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone
CID 51215393
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 7277769
2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl chloride
CID 83813704
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-morpholin-4-ylethanone
CID 749623
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(2-phenylpyrrolidin-1-yl)ethanone
CID 51318914
[(1S)-2-oxocyclohexyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869442
[(1R)-2-oxocyclohexyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869441
ethyl 1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]piperidine-3-carboxylate
CID 51163970

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone?
The IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone (CID 8852227) is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone is Cc1nn(CC(=O)N2[C@H](C)CCC[C@H]2C)c(C)c1[N+](=O)[O-].
What is the InChIKey of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone?
The InChIKey is VHCXMZYHGFEHBJ-NXEZZACHSA-N. The full InChI is InChI=1S/C14H22N4O3/c1-9-6-5-7-10(2)17(9)13(19)8-16-12(4)14(18(20)21)11(3)15-16/h9-10H,5-8H2,1-4H3/t9-,10-/m1/s1.
What are the key properties of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone?
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone has a molecular weight of 294.36 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone is sourced from PubChem (CID 8852227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).