ethyl 2-amino-3-oxo-3-(pyridazin-3-ylamino)propanoate

C9H12N4O3 — CID 116786842

IUPACethyl 2-amino-3-oxo-3-(pyridazin-3-ylamino)propanoate
SMILESCCOC(=O)C(N)C(=O)Nc1cccnn1
InChIInChI=1S/C9H12N4O3/c1-2-16-9(15)7(10)8(14)12-6-4-3-5-11-13-6/h3-5,7H,2,10H2,1H3,(H,12,13,14)
InChIKeyKHCSLHYCDUAWOX-UHFFFAOYSA-N
MW224.22 g/mol
LogP-0.69
Rot. Bonds4

About ethyl 2-amino-3-oxo-3-(pyridazin-3-ylamino)propanoate

ethyl 2-amino-3-oxo-3-(pyridazin-3-ylamino)propanoate (PubChem CID 116786842) has the molecular formula C9H12N4O3 and a molecular weight of 224.22 g/mol. Its IUPAC name is ethyl 2-amino-3-oxo-3-(pyridazin-3-ylamino)propanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-oxo-3-(pyridazin-3-ylamino)propanoate
PubChem CID116786842
Molecular FormulaC9H12N4O3
Molecular Weight224.22 g/mol
Exact Mass224.09
IUPAC Nameethyl 2-amino-3-oxo-3-(pyridazin-3-ylamino)propanoate
SMILESCCOC(=O)C(N)C(=O)Nc1cccnn1
InChIInChI=1S/C9H12N4O3/c1-2-16-9(15)7(10)8(14)12-6-4-3-5-11-13-6/h3-5,7H,2,10H2,1H3,(H,12,13,14)
InChIKeyKHCSLHYCDUAWOX-UHFFFAOYSA-N
XLogP-0.69
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 5-0.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-amino-3-oxo-3-(pyridazin-3-ylamino)propanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-oxo-3-(pyridazin-3-ylamino)propanoate?
The IUPAC name of ethyl 2-amino-3-oxo-3-(pyridazin-3-ylamino)propanoate (CID 116786842) is ethyl 2-amino-3-oxo-3-(pyridazin-3-ylamino)propanoate.
What is the SMILES notation for ethyl 2-amino-3-oxo-3-(pyridazin-3-ylamino)propanoate?
The canonical SMILES for ethyl 2-amino-3-oxo-3-(pyridazin-3-ylamino)propanoate is CCOC(=O)C(N)C(=O)Nc1cccnn1.
What is the InChIKey of ethyl 2-amino-3-oxo-3-(pyridazin-3-ylamino)propanoate?
The InChIKey is KHCSLHYCDUAWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O3/c1-2-16-9(15)7(10)8(14)12-6-4-3-5-11-13-6/h3-5,7H,2,10H2,1H3,(H,12,13,14).
What are the key properties of ethyl 2-amino-3-oxo-3-(pyridazin-3-ylamino)propanoate?
ethyl 2-amino-3-oxo-3-(pyridazin-3-ylamino)propanoate has a molecular weight of 224.22 g/mol, XLogP of -0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-oxo-3-(pyridazin-3-ylamino)propanoate is sourced from PubChem (CID 116786842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).