methyl 2-[[2-(3-nitropyrazol-1-yl)acetyl]-propylamino]acetate

C11H16N4O5 — CID 62112259

IUPACmethyl 2-[[2-(3-nitropyrazol-1-yl)acetyl]-propylamino]acetate
SMILESCCCN(CC(=O)OC)C(=O)Cn1ccc([N+](=O)[O-])n1
InChIInChI=1S/C11H16N4O5/c1-3-5-13(8-11(17)20-2)10(16)7-14-6-4-9(12-14)15(18)19/h4,6H,3,5,7-8H2,1-2H3
InChIKeyCLZODXIEHFPZKY-UHFFFAOYSA-N
MW284.27 g/mol
LogP0.20
Rot. Bonds7

About methyl 2-[[2-(3-nitropyrazol-1-yl)acetyl]-propylamino]acetate

methyl 2-[[2-(3-nitropyrazol-1-yl)acetyl]-propylamino]acetate (PubChem CID 62112259) has the molecular formula C11H16N4O5 and a molecular weight of 284.27 g/mol. Its IUPAC name is methyl 2-[[2-(3-nitropyrazol-1-yl)acetyl]-propylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-(3-nitropyrazol-1-yl)acetyl]-propylamino]acetate
PubChem CID62112259
Molecular FormulaC11H16N4O5
Molecular Weight284.27 g/mol
Exact Mass284.11
IUPAC Namemethyl 2-[[2-(3-nitropyrazol-1-yl)acetyl]-propylamino]acetate
SMILESCCCN(CC(=O)OC)C(=O)Cn1ccc([N+](=O)[O-])n1
InChIInChI=1S/C11H16N4O5/c1-3-5-13(8-11(17)20-2)10(16)7-14-6-4-9(12-14)15(18)19/h4,6H,3,5,7-8H2,1-2H3
InChIKeyCLZODXIEHFPZKY-UHFFFAOYSA-N
XLogP0.20
TPSA107.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 50.20
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(3-nitropyrazol-1-yl)acetyl]-propylamino]acetate?
The IUPAC name of methyl 2-[[2-(3-nitropyrazol-1-yl)acetyl]-propylamino]acetate (CID 62112259) is methyl 2-[[2-(3-nitropyrazol-1-yl)acetyl]-propylamino]acetate.
What is the SMILES notation for methyl 2-[[2-(3-nitropyrazol-1-yl)acetyl]-propylamino]acetate?
The canonical SMILES for methyl 2-[[2-(3-nitropyrazol-1-yl)acetyl]-propylamino]acetate is CCCN(CC(=O)OC)C(=O)Cn1ccc([N+](=O)[O-])n1.
What is the InChIKey of methyl 2-[[2-(3-nitropyrazol-1-yl)acetyl]-propylamino]acetate?
The InChIKey is CLZODXIEHFPZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O5/c1-3-5-13(8-11(17)20-2)10(16)7-14-6-4-9(12-14)15(18)19/h4,6H,3,5,7-8H2,1-2H3.
What are the key properties of methyl 2-[[2-(3-nitropyrazol-1-yl)acetyl]-propylamino]acetate?
methyl 2-[[2-(3-nitropyrazol-1-yl)acetyl]-propylamino]acetate has a molecular weight of 284.27 g/mol, XLogP of 0.20, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(3-nitropyrazol-1-yl)acetyl]-propylamino]acetate is sourced from PubChem (CID 62112259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).