(2-oxo-2-pyrrolidin-1-ylethyl) 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate

C13H18N4O5 — CID 40580622

IUPAC(2-oxo-2-pyrrolidin-1-ylethyl) 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
SMILESCc1nn(CC(=O)OCC(=O)N2CCCC2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H18N4O5/c1-9-13(17(20)21)10(2)16(14-9)7-12(19)22-8-11(18)15-5-3-4-6-15/h3-8H2,1-2H3
InChIKeyWDOKWNXBAWVNKL-UHFFFAOYSA-N
MW310.31 g/mol
LogP0.57
Rot. Bonds5

About (2-oxo-2-pyrrolidin-1-ylethyl) 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate

(2-oxo-2-pyrrolidin-1-ylethyl) 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate (PubChem CID 40580622) has the molecular formula C13H18N4O5 and a molecular weight of 310.31 g/mol. Its IUPAC name is (2-oxo-2-pyrrolidin-1-ylethyl) 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate.

Molecular Properties

Compound Name(2-oxo-2-pyrrolidin-1-ylethyl) 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
PubChem CID40580622
Molecular FormulaC13H18N4O5
Molecular Weight310.31 g/mol
Exact Mass310.13
IUPAC Name(2-oxo-2-pyrrolidin-1-ylethyl) 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
SMILESCc1nn(CC(=O)OCC(=O)N2CCCC2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H18N4O5/c1-9-13(17(20)21)10(2)16(14-9)7-12(19)22-8-11(18)15-5-3-4-6-15/h3-8H2,1-2H3
InChIKeyWDOKWNXBAWVNKL-UHFFFAOYSA-N
XLogP0.57
TPSA107.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 50.57
H-Bond Donors ≤ 50
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

ethyl 1-[2-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]oxyacetyl]piperidine-4-carboxylate
CID 18207453
1-(azocan-1-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone
CID 40753587
(2-oxo-2-pyrrolidin-1-ylethyl) 2-(4-amino-3,5-dimethylpyrazol-1-yl)acetate
CID 61320656
[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 8852272
[2-(ethylamino)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 4783410
ethyl 1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]piperidine-3-carboxylate
CID 51163970
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-morpholin-4-ylethanone
CID 749623
[2-(2-fluorophenyl)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869550
1-(3,4-dihydroxypyrrolidin-1-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone
CID 106671484
2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl chloride
CID 83813704
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N'-hydroxyethanimidamide
CID 51852290
2-(4-ethoxyphenoxy)ethyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869262

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-pyrrolidin-1-ylethyl) 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The IUPAC name of (2-oxo-2-pyrrolidin-1-ylethyl) 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate (CID 40580622) is (2-oxo-2-pyrrolidin-1-ylethyl) 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate.
What is the SMILES notation for (2-oxo-2-pyrrolidin-1-ylethyl) 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The canonical SMILES for (2-oxo-2-pyrrolidin-1-ylethyl) 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate is Cc1nn(CC(=O)OCC(=O)N2CCCC2)c(C)c1[N+](=O)[O-].
What is the InChIKey of (2-oxo-2-pyrrolidin-1-ylethyl) 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The InChIKey is WDOKWNXBAWVNKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O5/c1-9-13(17(20)21)10(2)16(14-9)7-12(19)22-8-11(18)15-5-3-4-6-15/h3-8H2,1-2H3.
What are the key properties of (2-oxo-2-pyrrolidin-1-ylethyl) 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
(2-oxo-2-pyrrolidin-1-ylethyl) 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate has a molecular weight of 310.31 g/mol, XLogP of 0.57, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-pyrrolidin-1-ylethyl) 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate is sourced from PubChem (CID 40580622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).