ethyl 3-[[5-(3-methylquinoxalin-2-yl)-1H-pyrazol-3-yl]amino]-3-oxopropanoate

C17H17N5O3 — CID 67406883

IUPACethyl 3-[[5-(3-methylquinoxalin-2-yl)-1H-pyrazol-3-yl]amino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)Nc1cc(-c2nc3ccccc3nc2C)[nH]n1
InChIInChI=1S/C17H17N5O3/c1-3-25-16(24)9-15(23)20-14-8-13(21-22-14)17-10(2)18-11-6-4-5-7-12(11)19-17/h4-8H,3,9H2,1-2H3,(H2,20,21,22,23)
InChIKeyIFPVMHYOXCODFM-UHFFFAOYSA-N
MW339.36 g/mol
LogP2.22
Rot. Bonds5

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

ethyl 3-[[5-(3-methylquinoxalin-2-yl)-1H-pyrazol-3-yl]amino]-3-oxopropanoate (PubChem CID 67406883) has the molecular formula C17H17N5O3 and a molecular weight of 339.36 g/mol. Its IUPAC name is ethyl 3-[[5-(3-methylquinoxalin-2-yl)-1H-pyrazol-3-yl]amino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[[5-(3-methylquinoxalin-2-yl)-1H-pyrazol-3-yl]amino]-3-oxopropanoate
PubChem CID67406883
Molecular FormulaC17H17N5O3
Molecular Weight339.36 g/mol
Exact Mass339.13
IUPAC Nameethyl 3-[[5-(3-methylquinoxalin-2-yl)-1H-pyrazol-3-yl]amino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)Nc1cc(-c2nc3ccccc3nc2C)[nH]n1
InChIInChI=1S/C17H17N5O3/c1-3-25-16(24)9-15(23)20-14-8-13(21-22-14)17-10(2)18-11-6-4-5-7-12(11)19-17/h4-8H,3,9H2,1-2H3,(H2,20,21,22,23)
InChIKeyIFPVMHYOXCODFM-UHFFFAOYSA-N
XLogP2.22
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 52.22
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-methylquinoxalin-2-yl)-1H-pyrazol-3-yl]amino]-3-oxopropanoate?
The IUPAC name of ethyl 3-[[5-(3-methylquinoxalin-2-yl)-1H-pyrazol-3-yl]amino]-3-oxopropanoate (CID 67406883) is ethyl 3-[[5-(3-methylquinoxalin-2-yl)-1H-pyrazol-3-yl]amino]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[[5-(3-methylquinoxalin-2-yl)-1H-pyrazol-3-yl]amino]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[[5-(3-methylquinoxalin-2-yl)-1H-pyrazol-3-yl]amino]-3-oxopropanoate is CCOC(=O)CC(=O)Nc1cc(-c2nc3ccccc3nc2C)[nH]n1.
What is the InChIKey of ethyl 3-[[5-(3-methylquinoxalin-2-yl)-1H-pyrazol-3-yl]amino]-3-oxopropanoate?
The InChIKey is IFPVMHYOXCODFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3/c1-3-25-16(24)9-15(23)20-14-8-13(21-22-14)17-10(2)18-11-6-4-5-7-12(11)19-17/h4-8H,3,9H2,1-2H3,(H2,20,21,22,23).
What are the key properties of ethyl 3-[[5-(3-methylquinoxalin-2-yl)-1H-pyrazol-3-yl]amino]-3-oxopropanoate?
ethyl 3-[[5-(3-methylquinoxalin-2-yl)-1H-pyrazol-3-yl]amino]-3-oxopropanoate has a molecular weight of 339.36 g/mol, XLogP of 2.22, 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-methylquinoxalin-2-yl)-1H-pyrazol-3-yl]amino]-3-oxopropanoate is sourced from PubChem (CID 67406883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).