ethyl 3-oxo-3-[[5-(3,6,7-trimethylquinoxalin-2-yl)-1H-pyrazol-3-yl]amino]propanoate

C19H21N5O3 — CID 67409296

IUPACethyl 3-oxo-3-[[5-(3,6,7-trimethylquinoxalin-2-yl)-1H-pyrazol-3-yl]amino]propanoate
SMILESCCOC(=O)CC(=O)Nc1cc(-c2nc3cc(C)c(C)cc3nc2C)[nH]n1
InChIInChI=1S/C19H21N5O3/c1-5-27-18(26)9-17(25)22-16-8-15(23-24-16)19-12(4)20-13-6-10(2)11(3)7-14(13)21-19/h6-8H,5,9H2,1-4H3,(H2,22,23,24,25)
InChIKeyNQXQYSAHUXELIM-UHFFFAOYSA-N
MW367.41 g/mol
LogP2.84
Rot. Bonds5

About ethyl 3-oxo-3-[[5-(3,6,7-trimethylquinoxalin-2-yl)-1H-pyrazol-3-yl]amino]propanoate

ethyl 3-oxo-3-[[5-(3,6,7-trimethylquinoxalin-2-yl)-1H-pyrazol-3-yl]amino]propanoate (PubChem CID 67409296) has the molecular formula C19H21N5O3 and a molecular weight of 367.41 g/mol. Its IUPAC name is ethyl 3-oxo-3-[[5-(3,6,7-trimethylquinoxalin-2-yl)-1H-pyrazol-3-yl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-oxo-3-[[5-(3,6,7-trimethylquinoxalin-2-yl)-1H-pyrazol-3-yl]amino]propanoate
PubChem CID67409296
Molecular FormulaC19H21N5O3
Molecular Weight367.41 g/mol
Exact Mass367.16
IUPAC Nameethyl 3-oxo-3-[[5-(3,6,7-trimethylquinoxalin-2-yl)-1H-pyrazol-3-yl]amino]propanoate
SMILESCCOC(=O)CC(=O)Nc1cc(-c2nc3cc(C)c(C)cc3nc2C)[nH]n1
InChIInChI=1S/C19H21N5O3/c1-5-27-18(26)9-17(25)22-16-8-15(23-24-16)19-12(4)20-13-6-10(2)11(3)7-14(13)21-19/h6-8H,5,9H2,1-4H3,(H2,22,23,24,25)
InChIKeyNQXQYSAHUXELIM-UHFFFAOYSA-N
XLogP2.84
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 3-oxo-3-[[5-(3,6,7-trimethylquinoxalin-2-yl)-1H-pyrazol-3-yl]amino]propanoate?
The IUPAC name of ethyl 3-oxo-3-[[5-(3,6,7-trimethylquinoxalin-2-yl)-1H-pyrazol-3-yl]amino]propanoate (CID 67409296) is ethyl 3-oxo-3-[[5-(3,6,7-trimethylquinoxalin-2-yl)-1H-pyrazol-3-yl]amino]propanoate.
What is the SMILES notation for ethyl 3-oxo-3-[[5-(3,6,7-trimethylquinoxalin-2-yl)-1H-pyrazol-3-yl]amino]propanoate?
The canonical SMILES for ethyl 3-oxo-3-[[5-(3,6,7-trimethylquinoxalin-2-yl)-1H-pyrazol-3-yl]amino]propanoate is CCOC(=O)CC(=O)Nc1cc(-c2nc3cc(C)c(C)cc3nc2C)[nH]n1.
What is the InChIKey of ethyl 3-oxo-3-[[5-(3,6,7-trimethylquinoxalin-2-yl)-1H-pyrazol-3-yl]amino]propanoate?
The InChIKey is NQXQYSAHUXELIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3/c1-5-27-18(26)9-17(25)22-16-8-15(23-24-16)19-12(4)20-13-6-10(2)11(3)7-14(13)21-19/h6-8H,5,9H2,1-4H3,(H2,22,23,24,25).
What are the key properties of ethyl 3-oxo-3-[[5-(3,6,7-trimethylquinoxalin-2-yl)-1H-pyrazol-3-yl]amino]propanoate?
ethyl 3-oxo-3-[[5-(3,6,7-trimethylquinoxalin-2-yl)-1H-pyrazol-3-yl]amino]propanoate has a molecular weight of 367.41 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-3-[[5-(3,6,7-trimethylquinoxalin-2-yl)-1H-pyrazol-3-yl]amino]propanoate is sourced from PubChem (CID 67409296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).