ethyl 2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]propanoate

C10H14N4O5 — CID 47415830

IUPACethyl 2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]propanoate
SMILESCCOC(=O)C(C)NC(=O)Cn1ccc([N+](=O)[O-])n1
InChIInChI=1S/C10H14N4O5/c1-3-19-10(16)7(2)11-9(15)6-13-5-4-8(12-13)14(17)18/h4-5,7H,3,6H2,1-2H3,(H,11,15)
InChIKeyBBACXSUCSCKJHW-UHFFFAOYSA-N
MW270.25 g/mol
LogP-0.14
Rot. Bonds6

About ethyl 2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]propanoate

ethyl 2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]propanoate (PubChem CID 47415830) has the molecular formula C10H14N4O5 and a molecular weight of 270.25 g/mol. Its IUPAC name is ethyl 2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]propanoate
PubChem CID47415830
Molecular FormulaC10H14N4O5
Molecular Weight270.25 g/mol
Exact Mass270.10
IUPAC Nameethyl 2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]propanoate
SMILESCCOC(=O)C(C)NC(=O)Cn1ccc([N+](=O)[O-])n1
InChIInChI=1S/C10H14N4O5/c1-3-19-10(16)7(2)11-9(15)6-13-5-4-8(12-13)14(17)18/h4-5,7H,3,6H2,1-2H3,(H,11,15)
InChIKeyBBACXSUCSCKJHW-UHFFFAOYSA-N
XLogP-0.14
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 5-0.14
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

2-methyl-3-[[2-(3-nitropyrazol-1-yl)acetyl]amino]butanoic acid
CID 113415838
N-(3-aminobutyl)-2-(3-nitropyrazol-1-yl)acetamide;hydrochloride
CID 119495111
(2R)-4-methyl-2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]pentanoic acid
CID 78986511
N-(1-hydroxypentan-3-yl)-2-(3-nitropyrazol-1-yl)acetamide
CID 115767353
ethyl (E)-3-[[2-(3-nitropyrazol-1-yl)acetyl]amino]but-2-enoate
CID 19521688
2-(3-nitropyrazol-1-yl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
CID 103725978
N-(2,6-dimethylphenyl)-2-(3-nitropyrazol-1-yl)acetamide
CID 19521512
2-(3-nitropyrazol-1-yl)-N-[1-(3,4,5-trimethoxyphenyl)ethyl]acetamide
CID 55847698
N-(2-hydroxy-3-methylbutyl)-2-(3-nitropyrazol-1-yl)acetamide
CID 115744501
N-[(2R)-2-(ethylamino)propyl]-2-(3-nitropyrazol-1-yl)acetamide;hydrochloride
CID 120652830
1-(3-nitropyrazol-1-yl)pentan-2-one
CID 62041636
2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]pentanedioic acid
CID 62112095

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]propanoate?
The IUPAC name of ethyl 2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]propanoate (CID 47415830) is ethyl 2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]propanoate.
What is the SMILES notation for ethyl 2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]propanoate?
The canonical SMILES for ethyl 2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]propanoate is CCOC(=O)C(C)NC(=O)Cn1ccc([N+](=O)[O-])n1.
What is the InChIKey of ethyl 2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]propanoate?
The InChIKey is BBACXSUCSCKJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O5/c1-3-19-10(16)7(2)11-9(15)6-13-5-4-8(12-13)14(17)18/h4-5,7H,3,6H2,1-2H3,(H,11,15).
What are the key properties of ethyl 2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]propanoate?
ethyl 2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]propanoate has a molecular weight of 270.25 g/mol, XLogP of -0.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]propanoate is sourced from PubChem (CID 47415830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).