ethyl 2-amino-3-oxo-3-[1-(1H-pyrazol-4-yl)ethylamino]propanoate

C10H16N4O3 — CID 106212703

IUPACethyl 2-amino-3-oxo-3-[1-(1H-pyrazol-4-yl)ethylamino]propanoate
SMILESCCOC(=O)C(N)C(=O)NC(C)c1cn[nH]c1
InChIInChI=1S/C10H16N4O3/c1-3-17-10(16)8(11)9(15)14-6(2)7-4-12-13-5-7/h4-6,8H,3,11H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyKLBYSNVAJPQZGY-UHFFFAOYSA-N
MW240.26 g/mol
LogP-0.52
Rot. Bonds5

About ethyl 2-amino-3-oxo-3-[1-(1H-pyrazol-4-yl)ethylamino]propanoate

ethyl 2-amino-3-oxo-3-[1-(1H-pyrazol-4-yl)ethylamino]propanoate (PubChem CID 106212703) has the molecular formula C10H16N4O3 and a molecular weight of 240.26 g/mol. Its IUPAC name is ethyl 2-amino-3-oxo-3-[1-(1H-pyrazol-4-yl)ethylamino]propanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-oxo-3-[1-(1H-pyrazol-4-yl)ethylamino]propanoate
PubChem CID106212703
Molecular FormulaC10H16N4O3
Molecular Weight240.26 g/mol
Exact Mass240.12
IUPAC Nameethyl 2-amino-3-oxo-3-[1-(1H-pyrazol-4-yl)ethylamino]propanoate
SMILESCCOC(=O)C(N)C(=O)NC(C)c1cn[nH]c1
InChIInChI=1S/C10H16N4O3/c1-3-17-10(16)8(11)9(15)14-6(2)7-4-12-13-5-7/h4-6,8H,3,11H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyKLBYSNVAJPQZGY-UHFFFAOYSA-N
XLogP-0.52
TPSA110.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 5-0.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-oxo-3-[1-(1H-pyrazol-4-yl)ethylamino]propanoate?
The IUPAC name of ethyl 2-amino-3-oxo-3-[1-(1H-pyrazol-4-yl)ethylamino]propanoate (CID 106212703) is ethyl 2-amino-3-oxo-3-[1-(1H-pyrazol-4-yl)ethylamino]propanoate.
What is the SMILES notation for ethyl 2-amino-3-oxo-3-[1-(1H-pyrazol-4-yl)ethylamino]propanoate?
The canonical SMILES for ethyl 2-amino-3-oxo-3-[1-(1H-pyrazol-4-yl)ethylamino]propanoate is CCOC(=O)C(N)C(=O)NC(C)c1cn[nH]c1.
What is the InChIKey of ethyl 2-amino-3-oxo-3-[1-(1H-pyrazol-4-yl)ethylamino]propanoate?
The InChIKey is KLBYSNVAJPQZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O3/c1-3-17-10(16)8(11)9(15)14-6(2)7-4-12-13-5-7/h4-6,8H,3,11H2,1-2H3,(H,12,13)(H,14,15).
What are the key properties of ethyl 2-amino-3-oxo-3-[1-(1H-pyrazol-4-yl)ethylamino]propanoate?
ethyl 2-amino-3-oxo-3-[1-(1H-pyrazol-4-yl)ethylamino]propanoate has a molecular weight of 240.26 g/mol, XLogP of -0.52, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-oxo-3-[1-(1H-pyrazol-4-yl)ethylamino]propanoate is sourced from PubChem (CID 106212703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).