ethyl 1-[2-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]oxyacetyl]piperidine-4-carboxylate

C17H24N4O7 — CID 18207453

IUPACethyl 1-[2-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]oxyacetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)COC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)CC1
InChIInChI=1S/C17H24N4O7/c1-4-27-17(24)13-5-7-19(8-6-13)14(22)10-28-15(23)9-20-12(3)16(21(25)26)11(2)18-20/h13H,4-10H2,1-3H3
InChIKeyGMYWZTJTBJVORA-UHFFFAOYSA-N
MW396.40 g/mol
LogP0.75
Rot. Bonds7

About ethyl 1-[2-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]oxyacetyl]piperidine-4-carboxylate

ethyl 1-[2-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]oxyacetyl]piperidine-4-carboxylate (PubChem CID 18207453) has the molecular formula C17H24N4O7 and a molecular weight of 396.40 g/mol. Its IUPAC name is ethyl 1-[2-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]oxyacetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]oxyacetyl]piperidine-4-carboxylate
PubChem CID18207453
Molecular FormulaC17H24N4O7
Molecular Weight396.40 g/mol
Exact Mass396.16
IUPAC Nameethyl 1-[2-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]oxyacetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)COC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)CC1
InChIInChI=1S/C17H24N4O7/c1-4-27-17(24)13-5-7-19(8-6-13)14(22)10-28-15(23)9-20-12(3)16(21(25)26)11(2)18-20/h13H,4-10H2,1-3H3
InChIKeyGMYWZTJTBJVORA-UHFFFAOYSA-N
XLogP0.75
TPSA133.87 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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Related Compounds

(2-oxo-2-pyrrolidin-1-ylethyl) 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 40580622
ethyl 1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]piperidine-3-carboxylate
CID 51163970
1-(azocan-1-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone
CID 40753587
[2-(ethylamino)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 4783410
(2-oxo-2-pyrrolidin-1-ylethyl) 2-(4-amino-3,5-dimethylpyrazol-1-yl)acetate
CID 61320656
ethyl 1-[2-[2-(4-nitrophenyl)sulfanylacetyl]oxyacetyl]piperidine-4-carboxylate
CID 7132262
1-[2-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl-methylamino]acetyl]piperidine-4-carboxylic acid
CID 119236154
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-morpholin-4-ylethanone
CID 749623
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 17020847
2-(4-ethoxyphenoxy)ethyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869262
ethyl 1-[2-(2-nitrobenzoyl)oxyacetyl]piperidine-4-carboxylate
CID 9454739
[2-[benzyl(ethyl)amino]-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869533

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]oxyacetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]oxyacetyl]piperidine-4-carboxylate (CID 18207453) is ethyl 1-[2-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]oxyacetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]oxyacetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]oxyacetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)COC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)CC1.
What is the InChIKey of ethyl 1-[2-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]oxyacetyl]piperidine-4-carboxylate?
The InChIKey is GMYWZTJTBJVORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O7/c1-4-27-17(24)13-5-7-19(8-6-13)14(22)10-28-15(23)9-20-12(3)16(21(25)26)11(2)18-20/h13H,4-10H2,1-3H3.
What are the key properties of ethyl 1-[2-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]oxyacetyl]piperidine-4-carboxylate?
ethyl 1-[2-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]oxyacetyl]piperidine-4-carboxylate has a molecular weight of 396.40 g/mol, XLogP of 0.75, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]oxyacetyl]piperidine-4-carboxylate is sourced from PubChem (CID 18207453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).