methyl 3-methyl-2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]butanoate

C11H16N4O5 — CID 43423558

IUPACmethyl 3-methyl-2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]butanoate
SMILESCOC(=O)C(NC(=O)Cn1cc([N+](=O)[O-])cn1)C(C)C
InChIInChI=1S/C11H16N4O5/c1-7(2)10(11(17)20-3)13-9(16)6-14-5-8(4-12-14)15(18)19/h4-5,7,10H,6H2,1-3H3,(H,13,16)
InChIKeyWIYKBGWTNZOSKI-UHFFFAOYSA-N
MW284.27 g/mol
LogP0.11
Rot. Bonds6

About methyl 3-methyl-2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]butanoate

methyl 3-methyl-2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]butanoate (PubChem CID 43423558) has the molecular formula C11H16N4O5 and a molecular weight of 284.27 g/mol. Its IUPAC name is methyl 3-methyl-2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]butanoate
PubChem CID43423558
Molecular FormulaC11H16N4O5
Molecular Weight284.27 g/mol
Exact Mass284.11
IUPAC Namemethyl 3-methyl-2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]butanoate
SMILESCOC(=O)C(NC(=O)Cn1cc([N+](=O)[O-])cn1)C(C)C
InChIInChI=1S/C11H16N4O5/c1-7(2)10(11(17)20-3)13-9(16)6-14-5-8(4-12-14)15(18)19/h4-5,7,10H,6H2,1-3H3,(H,13,16)
InChIKeyWIYKBGWTNZOSKI-UHFFFAOYSA-N
XLogP0.11
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 ≤ 50.11
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

N-[(2R)-1-methoxypropan-2-yl]-2-(4-nitropyrazol-1-yl)acetamide
CID 35562414
(2R)-2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]propanoic acid
CID 54990888
methyl 2-[3-[[2-(4-nitropyrazol-1-yl)acetyl]amino]phenyl]propanoate
CID 126815110
N-[(2-methylpropan-2-yl)oxy]-2-(4-nitropyrazol-1-yl)acetamide
CID 82726511
N-hydroxy-2-(4-nitropyrazol-1-yl)acetamide
CID 131036166
N-(3-aminobutyl)-2-(4-nitropyrazol-1-yl)acetamide;hydrochloride
CID 119496278
3-hydroxy-2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]propanoic acid
CID 43357618
N-[2-(methylamino)propyl]-2-(4-nitropyrazol-1-yl)acetamide;hydrochloride
CID 120829486
1-methoxy-3-(4-nitropyrazol-1-yl)propan-2-one
CID 107507631
2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]acetamide
CID 60733166
N-[1-(4-ethyl-1,3-thiazol-2-yl)ethyl]-2-(4-nitropyrazol-1-yl)acetamide
CID 126827824
methyl 2-[[2-(3-amino-1,2,4-triazol-1-yl)acetyl]amino]-3-methylbutanoate
CID 54901524

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]butanoate?
The IUPAC name of methyl 3-methyl-2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]butanoate (CID 43423558) is methyl 3-methyl-2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]butanoate.
What is the SMILES notation for methyl 3-methyl-2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]butanoate?
The canonical SMILES for methyl 3-methyl-2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]butanoate is COC(=O)C(NC(=O)Cn1cc([N+](=O)[O-])cn1)C(C)C.
What is the InChIKey of methyl 3-methyl-2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]butanoate?
The InChIKey is WIYKBGWTNZOSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O5/c1-7(2)10(11(17)20-3)13-9(16)6-14-5-8(4-12-14)15(18)19/h4-5,7,10H,6H2,1-3H3,(H,13,16).
What are the key properties of methyl 3-methyl-2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]butanoate?
methyl 3-methyl-2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]butanoate has a molecular weight of 284.27 g/mol, XLogP of 0.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]butanoate is sourced from PubChem (CID 43423558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).