ethyl 3-[[5-[3-methyl-7-(trifluoromethyl)quinoxalin-2-yl]-1H-pyrazol-3-yl]amino]-3-oxopropanoate

C18H16F3N5O3 — CID 67409501

IUPACethyl 3-[[5-[3-methyl-7-(trifluoromethyl)quinoxalin-2-yl]-1H-pyrazol-3-yl]amino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)Nc1cc(-c2nc3cc(C(F)(F)F)ccc3nc2C)[nH]n1
InChIInChI=1S/C18H16F3N5O3/c1-3-29-16(28)8-15(27)24-14-7-13(25-26-14)17-9(2)22-11-5-4-10(18(19,20)21)6-12(11)23-17/h4-7H,3,8H2,1-2H3,(H2,24,25,26,27)
InChIKeyZLWQIDVDVGKONH-UHFFFAOYSA-N
MW407.35 g/mol
LogP3.24
Rot. Bonds5

About ethyl 3-[[5-[3-methyl-7-(trifluoromethyl)quinoxalin-2-yl]-1H-pyrazol-3-yl]amino]-3-oxopropanoate

ethyl 3-[[5-[3-methyl-7-(trifluoromethyl)quinoxalin-2-yl]-1H-pyrazol-3-yl]amino]-3-oxopropanoate (PubChem CID 67409501) has the molecular formula C18H16F3N5O3 and a molecular weight of 407.35 g/mol. Its IUPAC name is ethyl 3-[[5-[3-methyl-7-(trifluoromethyl)quinoxalin-2-yl]-1H-pyrazol-3-yl]amino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[[5-[3-methyl-7-(trifluoromethyl)quinoxalin-2-yl]-1H-pyrazol-3-yl]amino]-3-oxopropanoate
PubChem CID67409501
Molecular FormulaC18H16F3N5O3
Molecular Weight407.35 g/mol
Exact Mass407.12
IUPAC Nameethyl 3-[[5-[3-methyl-7-(trifluoromethyl)quinoxalin-2-yl]-1H-pyrazol-3-yl]amino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)Nc1cc(-c2nc3cc(C(F)(F)F)ccc3nc2C)[nH]n1
InChIInChI=1S/C18H16F3N5O3/c1-3-29-16(28)8-15(27)24-14-7-13(25-26-14)17-9(2)22-11-5-4-10(18(19,20)21)6-12(11)23-17/h4-7H,3,8H2,1-2H3,(H2,24,25,26,27)
InChIKeyZLWQIDVDVGKONH-UHFFFAOYSA-N
XLogP3.24
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.35
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 3-[[5-[3-methyl-7-(trifluoromethyl)quinoxalin-2-yl]-1H-pyrazol-3-yl]amino]-3-oxopropanoate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 3-oxo-3-[[5-[3-(trifluoromethyl)quinoxalin-2-yl]-1H-pyrazol-3-yl]amino]propanoate
CID 67406909
ethyl 3-{[3-(7-fluoro-3-methylquinoxalin-2-yl)-1H-pyrazol-5-yl]amino}-3-oxopropanoate
CID 67408315
ethyl 3-[[5-(5-fluoro-3,7-dimethylquinoxalin-2-yl)-1H-pyrazol-3-yl]amino]-3-oxopropanoate
CID 67409141
3-[[5-[3-methyl-7-(trifluoromethyl)quinoxalin-2-yl]-1H-pyrazol-3-yl]amino]-3-oxopropanoic acid
CID 71148237
7-hydroxy-2-[3-methyl-7-(trifluoromethyl)quinoxalin-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one
CID 136593857
Ethyl 3-[[3-(5-fluoro-3,7-dimethylquinoxalin-2-yl)-1,2,6-triazabicyclo[3.1.0]hexa-2,4-dien-6-yl]amino]-3-oxopropanoate
CID 141412830
Ethyl 3-[[3-[3-methyl-7-(trifluoromethyl)quinoxalin-2-yl]-1,2,6-triazabicyclo[3.1.0]hexa-2,4-dien-6-yl]amino]-3-oxopropanoate
CID 141412832
ethyl 3-[[5-(4-methylquinolin-2-yl)-1H-pyrazol-3-yl]amino]-3-oxopropanoate
CID 67406008
ethyl 3-[[5-(3,6-dimethylquinoxalin-2-yl)-1H-pyrazol-3-yl]amino]-3-oxopropanoate
CID 67406690
ethyl 3-{[3-(3-methylquinoxalin-2-yl)-1H-pyrazol-5-yl]amino}-3-oxopropanoate
CID 67406883
ethyl 3-[[5-(3,7-dimethylquinoxalin-2-yl)-1H-pyrazol-3-yl]amino]-3-oxopropanoate
CID 67406969
ethyl 3-[[5-(3,5-dimethylquinoxalin-2-yl)-1H-pyrazol-3-yl]amino]-3-oxopropanoate
CID 67408108

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[5-[3-methyl-7-(trifluoromethyl)quinoxalin-2-yl]-1H-pyrazol-3-yl]amino]-3-oxopropanoate?
The IUPAC name of ethyl 3-[[5-[3-methyl-7-(trifluoromethyl)quinoxalin-2-yl]-1H-pyrazol-3-yl]amino]-3-oxopropanoate (CID 67409501) is ethyl 3-[[5-[3-methyl-7-(trifluoromethyl)quinoxalin-2-yl]-1H-pyrazol-3-yl]amino]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[[5-[3-methyl-7-(trifluoromethyl)quinoxalin-2-yl]-1H-pyrazol-3-yl]amino]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[[5-[3-methyl-7-(trifluoromethyl)quinoxalin-2-yl]-1H-pyrazol-3-yl]amino]-3-oxopropanoate is CCOC(=O)CC(=O)Nc1cc(-c2nc3cc(C(F)(F)F)ccc3nc2C)[nH]n1.
What is the InChIKey of ethyl 3-[[5-[3-methyl-7-(trifluoromethyl)quinoxalin-2-yl]-1H-pyrazol-3-yl]amino]-3-oxopropanoate?
The InChIKey is ZLWQIDVDVGKONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5O3/c1-3-29-16(28)8-15(27)24-14-7-13(25-26-14)17-9(2)22-11-5-4-10(18(19,20)21)6-12(11)23-17/h4-7H,3,8H2,1-2H3,(H2,24,25,26,27).
What are the key properties of ethyl 3-[[5-[3-methyl-7-(trifluoromethyl)quinoxalin-2-yl]-1H-pyrazol-3-yl]amino]-3-oxopropanoate?
ethyl 3-[[5-[3-methyl-7-(trifluoromethyl)quinoxalin-2-yl]-1H-pyrazol-3-yl]amino]-3-oxopropanoate has a molecular weight of 407.35 g/mol, XLogP of 3.24, 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-methyl-7-(trifluoromethyl)quinoxalin-2-yl]-1H-pyrazol-3-yl]amino]-3-oxopropanoate is sourced from PubChem (CID 67409501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).