[2-(ethylamino)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate

C11H16N4O5 — CID 4783410

IUPAC[2-(ethylamino)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
SMILESCCNC(=O)COC(=O)Cn1nc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C11H16N4O5/c1-4-12-9(16)6-20-10(17)5-14-8(3)11(15(18)19)7(2)13-14/h4-6H2,1-3H3,(H,12,16)
InChIKeyNQTXNRFWXJBOHI-UHFFFAOYSA-N
MW284.27 g/mol
LogP0.09
Rot. Bonds6

About [2-(ethylamino)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate

[2-(ethylamino)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate (PubChem CID 4783410) has the molecular formula C11H16N4O5 and a molecular weight of 284.27 g/mol. Its IUPAC name is [2-(ethylamino)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate.

Molecular Properties

Compound Name[2-(ethylamino)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
PubChem CID4783410
Molecular FormulaC11H16N4O5
Molecular Weight284.27 g/mol
Exact Mass284.11
IUPAC Name[2-(ethylamino)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
SMILESCCNC(=O)COC(=O)Cn1nc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C11H16N4O5/c1-4-12-9(16)6-20-10(17)5-14-8(3)11(15(18)19)7(2)13-14/h4-6H2,1-3H3,(H,12,16)
InChIKeyNQTXNRFWXJBOHI-UHFFFAOYSA-N
XLogP0.09
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(3-phenylpropylamino)ethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869523
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-ethylpropanamide
CID 19557948
(2-oxo-2-pyrrolidin-1-ylethyl) 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 40580622
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 16958963
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 3639264
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7522763
[2-(2,5-dichloroanilino)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869476
2-(4-ethoxyphenoxy)ethyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869262
[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 8537043
[2-(2-fluorophenyl)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869550
ethyl 1-[2-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]oxyacetyl]piperidine-4-carboxylate
CID 18207453
[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 [2-(ethylamino)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The IUPAC name of [2-(ethylamino)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate (CID 4783410) is [2-(ethylamino)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate.
What is the SMILES notation for [2-(ethylamino)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The canonical SMILES for [2-(ethylamino)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate is CCNC(=O)COC(=O)Cn1nc(C)c([N+](=O)[O-])c1C.
What is the InChIKey of [2-(ethylamino)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The InChIKey is NQTXNRFWXJBOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O5/c1-4-12-9(16)6-20-10(17)5-14-8(3)11(15(18)19)7(2)13-14/h4-6H2,1-3H3,(H,12,16).
What are the key properties of [2-(ethylamino)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
[2-(ethylamino)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate has a molecular weight of 284.27 g/mol, XLogP of 0.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(ethylamino)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate is sourced from PubChem (CID 4783410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).