ethyl 3-oxo-3-[[5-[3-(trifluoromethyl)quinoxalin-2-yl]-1H-pyrazol-3-yl]amino]propanoate

C17H14F3N5O3 — CID 67406909

IUPACethyl 3-oxo-3-[[5-[3-(trifluoromethyl)quinoxalin-2-yl]-1H-pyrazol-3-yl]amino]propanoate
SMILESCCOC(=O)CC(=O)Nc1cc(-c2nc3ccccc3nc2C(F)(F)F)[nH]n1
InChIInChI=1S/C17H14F3N5O3/c1-2-28-14(27)8-13(26)23-12-7-11(24-25-12)15-16(17(18,19)20)22-10-6-4-3-5-9(10)21-15/h3-7H,2,8H2,1H3,(H2,23,24,25,26)
InChIKeyKCEMBVPXRMIGRV-UHFFFAOYSA-N
MW393.33 g/mol
LogP2.93
Rot. Bonds5

About ethyl 3-oxo-3-[[5-[3-(trifluoromethyl)quinoxalin-2-yl]-1H-pyrazol-3-yl]amino]propanoate

ethyl 3-oxo-3-[[5-[3-(trifluoromethyl)quinoxalin-2-yl]-1H-pyrazol-3-yl]amino]propanoate (PubChem CID 67406909) has the molecular formula C17H14F3N5O3 and a molecular weight of 393.33 g/mol. Its IUPAC name is ethyl 3-oxo-3-[[5-[3-(trifluoromethyl)quinoxalin-2-yl]-1H-pyrazol-3-yl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-oxo-3-[[5-[3-(trifluoromethyl)quinoxalin-2-yl]-1H-pyrazol-3-yl]amino]propanoate
PubChem CID67406909
Molecular FormulaC17H14F3N5O3
Molecular Weight393.33 g/mol
Exact Mass393.10
IUPAC Nameethyl 3-oxo-3-[[5-[3-(trifluoromethyl)quinoxalin-2-yl]-1H-pyrazol-3-yl]amino]propanoate
SMILESCCOC(=O)CC(=O)Nc1cc(-c2nc3ccccc3nc2C(F)(F)F)[nH]n1
InChIInChI=1S/C17H14F3N5O3/c1-2-28-14(27)8-13(26)23-12-7-11(24-25-12)15-16(17(18,19)20)22-10-6-4-3-5-9(10)21-15/h3-7H,2,8H2,1H3,(H2,23,24,25,26)
InChIKeyKCEMBVPXRMIGRV-UHFFFAOYSA-N
XLogP2.93
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.33
LogP ≤ 52.93
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-(trifluoromethyl)quinoxalin-2-yl]-1H-pyrazol-3-yl]amino]propanoate?
The IUPAC name of ethyl 3-oxo-3-[[5-[3-(trifluoromethyl)quinoxalin-2-yl]-1H-pyrazol-3-yl]amino]propanoate (CID 67406909) is ethyl 3-oxo-3-[[5-[3-(trifluoromethyl)quinoxalin-2-yl]-1H-pyrazol-3-yl]amino]propanoate.
What is the SMILES notation for ethyl 3-oxo-3-[[5-[3-(trifluoromethyl)quinoxalin-2-yl]-1H-pyrazol-3-yl]amino]propanoate?
The canonical SMILES for ethyl 3-oxo-3-[[5-[3-(trifluoromethyl)quinoxalin-2-yl]-1H-pyrazol-3-yl]amino]propanoate is CCOC(=O)CC(=O)Nc1cc(-c2nc3ccccc3nc2C(F)(F)F)[nH]n1.
What is the InChIKey of ethyl 3-oxo-3-[[5-[3-(trifluoromethyl)quinoxalin-2-yl]-1H-pyrazol-3-yl]amino]propanoate?
The InChIKey is KCEMBVPXRMIGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N5O3/c1-2-28-14(27)8-13(26)23-12-7-11(24-25-12)15-16(17(18,19)20)22-10-6-4-3-5-9(10)21-15/h3-7H,2,8H2,1H3,(H2,23,24,25,26).
What are the key properties of ethyl 3-oxo-3-[[5-[3-(trifluoromethyl)quinoxalin-2-yl]-1H-pyrazol-3-yl]amino]propanoate?
ethyl 3-oxo-3-[[5-[3-(trifluoromethyl)quinoxalin-2-yl]-1H-pyrazol-3-yl]amino]propanoate has a molecular weight of 393.33 g/mol, XLogP of 2.93, 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-(trifluoromethyl)quinoxalin-2-yl]-1H-pyrazol-3-yl]amino]propanoate is sourced from PubChem (CID 67406909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).