ethyl (E)-3-[[2-(3-nitropyrazol-1-yl)acetyl]amino]but-2-enoate

C11H14N4O5 — CID 19521688

IUPACethyl (E)-3-[[2-(3-nitropyrazol-1-yl)acetyl]amino]but-2-enoate
SMILESCCOC(=O)/C=C(\C)NC(=O)Cn1ccc([N+](=O)[O-])n1
InChIInChI=1S/C11H14N4O5/c1-3-20-11(17)6-8(2)12-10(16)7-14-5-4-9(13-14)15(18)19/h4-6H,3,7H2,1-2H3,(H,12,16)/b8-6+
InChIKeyNJRMHYZUXAMYPI-SOFGYWHQSA-N
MW282.26 g/mol
LogP0.37
Rot. Bonds6

About ethyl (E)-3-[[2-(3-nitropyrazol-1-yl)acetyl]amino]but-2-enoate

ethyl (E)-3-[[2-(3-nitropyrazol-1-yl)acetyl]amino]but-2-enoate (PubChem CID 19521688) has the molecular formula C11H14N4O5 and a molecular weight of 282.26 g/mol. Its IUPAC name is ethyl (E)-3-[[2-(3-nitropyrazol-1-yl)acetyl]amino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[[2-(3-nitropyrazol-1-yl)acetyl]amino]but-2-enoate
PubChem CID19521688
Molecular FormulaC11H14N4O5
Molecular Weight282.26 g/mol
Exact Mass282.10
IUPAC Nameethyl (E)-3-[[2-(3-nitropyrazol-1-yl)acetyl]amino]but-2-enoate
SMILESCCOC(=O)/C=C(\C)NC(=O)Cn1ccc([N+](=O)[O-])n1
InChIInChI=1S/C11H14N4O5/c1-3-20-11(17)6-8(2)12-10(16)7-14-5-4-9(13-14)15(18)19/h4-6H,3,7H2,1-2H3,(H,12,16)/b8-6+
InChIKeyNJRMHYZUXAMYPI-SOFGYWHQSA-N
XLogP0.37
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl (E)-3-[[2-(3-nitropyrazol-1-yl)acetyl]amino]but-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (E)-3-[[2-(3-methyl-4-nitropyrazol-1-yl)acetyl]amino]but-2-enoate
CID 19522301
ethyl 2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]propanoate
CID 47415830
ethyl (E)-3-[[2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]but-2-enoate
CID 19529470
ethyl (E)-3-[[2-(2-nitrophenyl)acetyl]amino]but-2-enoate
CID 6152088
ethyl 5-acetyl-4-methyl-2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 2235627
N-[3-(hydroxymethyl)pentan-3-yl]-2-(3-nitropyrazol-1-yl)acetamide
CID 55082351
N-(2,6-dimethylphenyl)-2-(3-nitropyrazol-1-yl)acetamide
CID 19521512
N-(3-aminobutyl)-2-(3-nitropyrazol-1-yl)acetamide;hydrochloride
CID 119495111
N-(2-ethyl-2-hydroxybutyl)-2-(3-nitropyrazol-1-yl)acetamide
CID 65114080
ethyl (E)-3-[[2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanoyl]amino]but-2-enoate
CID 19568376
1-(3-nitropyrazol-1-yl)pentan-2-one
CID 62041636
N-[3-(dimethylamino)propyl]-2-(3-nitropyrazol-1-yl)acetamide
CID 19521579

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[[2-(3-nitropyrazol-1-yl)acetyl]amino]but-2-enoate?
The IUPAC name of ethyl (E)-3-[[2-(3-nitropyrazol-1-yl)acetyl]amino]but-2-enoate (CID 19521688) is ethyl (E)-3-[[2-(3-nitropyrazol-1-yl)acetyl]amino]but-2-enoate.
What is the SMILES notation for ethyl (E)-3-[[2-(3-nitropyrazol-1-yl)acetyl]amino]but-2-enoate?
The canonical SMILES for ethyl (E)-3-[[2-(3-nitropyrazol-1-yl)acetyl]amino]but-2-enoate is CCOC(=O)/C=C(\C)NC(=O)Cn1ccc([N+](=O)[O-])n1.
What is the InChIKey of ethyl (E)-3-[[2-(3-nitropyrazol-1-yl)acetyl]amino]but-2-enoate?
The InChIKey is NJRMHYZUXAMYPI-SOFGYWHQSA-N. The full InChI is InChI=1S/C11H14N4O5/c1-3-20-11(17)6-8(2)12-10(16)7-14-5-4-9(13-14)15(18)19/h4-6H,3,7H2,1-2H3,(H,12,16)/b8-6+.
What are the key properties of ethyl (E)-3-[[2-(3-nitropyrazol-1-yl)acetyl]amino]but-2-enoate?
ethyl (E)-3-[[2-(3-nitropyrazol-1-yl)acetyl]amino]but-2-enoate has a molecular weight of 282.26 g/mol, XLogP of 0.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[[2-(3-nitropyrazol-1-yl)acetyl]amino]but-2-enoate is sourced from PubChem (CID 19521688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).