ethyl 3-[[5-(3,6-dimethylquinoxalin-2-yl)-1H-pyrazol-3-yl]amino]-3-oxopropanoate

C18H19N5O3 — CID 67406690

IUPACethyl 3-[[5-(3,6-dimethylquinoxalin-2-yl)-1H-pyrazol-3-yl]amino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)Nc1cc(-c2nc3ccc(C)cc3nc2C)[nH]n1
InChIInChI=1S/C18H19N5O3/c1-4-26-17(25)9-16(24)21-15-8-14(22-23-15)18-11(3)19-13-7-10(2)5-6-12(13)20-18/h5-8H,4,9H2,1-3H3,(H2,21,22,23,24)
InChIKeyAOXRLKPMCPAXLK-UHFFFAOYSA-N
MW353.38 g/mol
LogP2.53
Rot. Bonds5

About ethyl 3-[[5-(3,6-dimethylquinoxalin-2-yl)-1H-pyrazol-3-yl]amino]-3-oxopropanoate

ethyl 3-[[5-(3,6-dimethylquinoxalin-2-yl)-1H-pyrazol-3-yl]amino]-3-oxopropanoate (PubChem CID 67406690) has the molecular formula C18H19N5O3 and a molecular weight of 353.38 g/mol. Its IUPAC name is ethyl 3-[[5-(3,6-dimethylquinoxalin-2-yl)-1H-pyrazol-3-yl]amino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[[5-(3,6-dimethylquinoxalin-2-yl)-1H-pyrazol-3-yl]amino]-3-oxopropanoate
PubChem CID67406690
Molecular FormulaC18H19N5O3
Molecular Weight353.38 g/mol
Exact Mass353.15
IUPAC Nameethyl 3-[[5-(3,6-dimethylquinoxalin-2-yl)-1H-pyrazol-3-yl]amino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)Nc1cc(-c2nc3ccc(C)cc3nc2C)[nH]n1
InChIInChI=1S/C18H19N5O3/c1-4-26-17(25)9-16(24)21-15-8-14(22-23-15)18-11(3)19-13-7-10(2)5-6-12(13)20-18/h5-8H,4,9H2,1-3H3,(H2,21,22,23,24)
InChIKeyAOXRLKPMCPAXLK-UHFFFAOYSA-N
XLogP2.53
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 52.53
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-[[5-(3,6-dimethylquinoxalin-2-yl)-1H-pyrazol-3-yl]amino]-3-oxopropanoate?
The IUPAC name of ethyl 3-[[5-(3,6-dimethylquinoxalin-2-yl)-1H-pyrazol-3-yl]amino]-3-oxopropanoate (CID 67406690) is ethyl 3-[[5-(3,6-dimethylquinoxalin-2-yl)-1H-pyrazol-3-yl]amino]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[[5-(3,6-dimethylquinoxalin-2-yl)-1H-pyrazol-3-yl]amino]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[[5-(3,6-dimethylquinoxalin-2-yl)-1H-pyrazol-3-yl]amino]-3-oxopropanoate is CCOC(=O)CC(=O)Nc1cc(-c2nc3ccc(C)cc3nc2C)[nH]n1.
What is the InChIKey of ethyl 3-[[5-(3,6-dimethylquinoxalin-2-yl)-1H-pyrazol-3-yl]amino]-3-oxopropanoate?
The InChIKey is AOXRLKPMCPAXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3/c1-4-26-17(25)9-16(24)21-15-8-14(22-23-15)18-11(3)19-13-7-10(2)5-6-12(13)20-18/h5-8H,4,9H2,1-3H3,(H2,21,22,23,24).
What are the key properties of ethyl 3-[[5-(3,6-dimethylquinoxalin-2-yl)-1H-pyrazol-3-yl]amino]-3-oxopropanoate?
ethyl 3-[[5-(3,6-dimethylquinoxalin-2-yl)-1H-pyrazol-3-yl]amino]-3-oxopropanoate has a molecular weight of 353.38 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[5-(3,6-dimethylquinoxalin-2-yl)-1H-pyrazol-3-yl]amino]-3-oxopropanoate is sourced from PubChem (CID 67406690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).