N-[2-(2-methylprop-2-enoxy)ethyl]-2-(3-nitropyrazol-1-yl)acetamide

C11H16N4O4 — CID 115700396

IUPACN-[2-(2-methylprop-2-enoxy)ethyl]-2-(3-nitropyrazol-1-yl)acetamide
SMILESC=C(C)COCCNC(=O)Cn1ccc([N+](=O)[O-])n1
InChIInChI=1S/C11H16N4O4/c1-9(2)8-19-6-4-12-11(16)7-14-5-3-10(13-14)15(17)18/h3,5H,1,4,6-8H2,2H3,(H,12,16)
InChIKeyXGJASRNCTXVXAW-UHFFFAOYSA-N
MW268.27 g/mol
LogP0.50
Rot. Bonds8

About N-[2-(2-methylprop-2-enoxy)ethyl]-2-(3-nitropyrazol-1-yl)acetamide

N-[2-(2-methylprop-2-enoxy)ethyl]-2-(3-nitropyrazol-1-yl)acetamide (PubChem CID 115700396) has the molecular formula C11H16N4O4 and a molecular weight of 268.27 g/mol. Its IUPAC name is N-[2-(2-methylprop-2-enoxy)ethyl]-2-(3-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[2-(2-methylprop-2-enoxy)ethyl]-2-(3-nitropyrazol-1-yl)acetamide
PubChem CID115700396
Molecular FormulaC11H16N4O4
Molecular Weight268.27 g/mol
Exact Mass268.12
IUPAC NameN-[2-(2-methylprop-2-enoxy)ethyl]-2-(3-nitropyrazol-1-yl)acetamide
SMILESC=C(C)COCCNC(=O)Cn1ccc([N+](=O)[O-])n1
InChIInChI=1S/C11H16N4O4/c1-9(2)8-19-6-4-12-11(16)7-14-5-3-10(13-14)15(17)18/h3,5H,1,4,6-8H2,2H3,(H,12,16)
InChIKeyXGJASRNCTXVXAW-UHFFFAOYSA-N
XLogP0.50
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-methoxypropyl)-2-(3-nitropyrazol-1-yl)acetamide
CID 19521736
N-[3-(dimethylamino)propyl]-2-(3-nitropyrazol-1-yl)acetamide
CID 19521579
N-(3-aminobutyl)-2-(3-nitropyrazol-1-yl)acetamide;hydrochloride
CID 119495111
5-[[2-(3-nitropyrazol-1-yl)acetyl]amino]pentanoic acid
CID 62033038
N-(2-hydroxy-3-methylbutyl)-2-(3-nitropyrazol-1-yl)acetamide
CID 115744501
N-[2-(2-methylprop-2-enoxy)ethyl]-2-(1,2,4-triazol-1-yl)acetamide
CID 103769453
N-(2-ethyl-2-hydroxybutyl)-2-(3-nitropyrazol-1-yl)acetamide
CID 65114080
N-[2-(4-methylpiperidin-1-yl)ethyl]-2-(3-nitropyrazol-1-yl)acetamide
CID 47061410
N-benzyl-2-(3-nitropyrazol-1-yl)acetamide
CID 841686
3-hydroxy-3-methyl-4-[[2-(3-nitropyrazol-1-yl)acetyl]amino]butanoic acid
CID 66003089
N-[(2-methylpyrazol-3-yl)methyl]-2-(3-nitropyrazol-1-yl)acetamide
CID 19521589
N-[(2R)-2-(ethylamino)propyl]-2-(3-nitropyrazol-1-yl)acetamide;hydrochloride
CID 120652830

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methylprop-2-enoxy)ethyl]-2-(3-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-[2-(2-methylprop-2-enoxy)ethyl]-2-(3-nitropyrazol-1-yl)acetamide (CID 115700396) is N-[2-(2-methylprop-2-enoxy)ethyl]-2-(3-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[2-(2-methylprop-2-enoxy)ethyl]-2-(3-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[2-(2-methylprop-2-enoxy)ethyl]-2-(3-nitropyrazol-1-yl)acetamide is C=C(C)COCCNC(=O)Cn1ccc([N+](=O)[O-])n1.
What is the InChIKey of N-[2-(2-methylprop-2-enoxy)ethyl]-2-(3-nitropyrazol-1-yl)acetamide?
The InChIKey is XGJASRNCTXVXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O4/c1-9(2)8-19-6-4-12-11(16)7-14-5-3-10(13-14)15(17)18/h3,5H,1,4,6-8H2,2H3,(H,12,16).
What are the key properties of N-[2-(2-methylprop-2-enoxy)ethyl]-2-(3-nitropyrazol-1-yl)acetamide?
N-[2-(2-methylprop-2-enoxy)ethyl]-2-(3-nitropyrazol-1-yl)acetamide has a molecular weight of 268.27 g/mol, XLogP of 0.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methylprop-2-enoxy)ethyl]-2-(3-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 115700396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).