2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-morpholin-4-ylethanone

C11H16N4O4 — CID 749623

IUPAC2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-morpholin-4-ylethanone
SMILESCc1nn(CC(=O)N2CCOCC2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C11H16N4O4/c1-8-11(15(17)18)9(2)14(12-8)7-10(16)13-3-5-19-6-4-13/h3-7H2,1-2H3
InChIKeyGZPZRSIYFXXFEF-UHFFFAOYSA-N
MW268.27 g/mol
LogP0.27
Rot. Bonds3

About 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-morpholin-4-ylethanone

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-morpholin-4-ylethanone (PubChem CID 749623) has the molecular formula C11H16N4O4 and a molecular weight of 268.27 g/mol. Its IUPAC name is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-morpholin-4-ylethanone
PubChem CID749623
Molecular FormulaC11H16N4O4
Molecular Weight268.27 g/mol
Exact Mass268.12
IUPAC Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-morpholin-4-ylethanone
SMILESCc1nn(CC(=O)N2CCOCC2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C11H16N4O4/c1-8-11(15(17)18)9(2)14(12-8)7-10(16)13-3-5-19-6-4-13/h3-7H2,1-2H3
InChIKeyGZPZRSIYFXXFEF-UHFFFAOYSA-N
XLogP0.27
TPSA90.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-methyl-2-morpholin-4-ylpropyl)acetamide
CID 34521131
(2-oxo-2-pyrrolidin-1-ylethyl) 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 40580622
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone
CID 17088628
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 40681998
2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl chloride
CID 83813704
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 19531313
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 8852227
2-[4-(ethylaminomethyl)-3,5-dimethylpyrazol-1-yl]-1-morpholin-4-ylethanone
CID 43647773
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 19572614

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-morpholin-4-ylethanone?
The IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-morpholin-4-ylethanone (CID 749623) is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-morpholin-4-ylethanone?
The canonical SMILES for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-morpholin-4-ylethanone is Cc1nn(CC(=O)N2CCOCC2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-morpholin-4-ylethanone?
The InChIKey is GZPZRSIYFXXFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O4/c1-8-11(15(17)18)9(2)14(12-8)7-10(16)13-3-5-19-6-4-13/h3-7H2,1-2H3.
What are the key properties of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-morpholin-4-ylethanone?
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-morpholin-4-ylethanone has a molecular weight of 268.27 g/mol, XLogP of 0.27, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-morpholin-4-ylethanone is sourced from PubChem (CID 749623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).