[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate

C23H22N4O4 — CID 2636488

IUPAC[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
SMILESCc1nn(Cc2ccccc2)c(C)c1C(=O)OCC(=O)N1CC(=O)Nc2ccccc21
InChIInChI=1S/C23H22N4O4/c1-15-22(16(2)27(25-15)12-17-8-4-3-5-9-17)23(30)31-14-21(29)26-13-20(28)24-18-10-6-7-11-19(18)26/h3-11H,12-14H2,1-2H3,(H,24,28)
InChIKeyPLSISDRJNAKIES-UHFFFAOYSA-N
MW418.45 g/mol
LogP2.69
Rot. Bonds5

About [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate

[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate (PubChem CID 2636488) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
PubChem CID2636488
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC Name[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
SMILESCc1nn(Cc2ccccc2)c(C)c1C(=O)OCC(=O)N1CC(=O)Nc2ccccc21
InChIInChI=1S/C23H22N4O4/c1-15-22(16(2)27(25-15)12-17-8-4-3-5-9-17)23(30)31-14-21(29)26-13-20(28)24-18-10-6-7-11-19(18)26/h3-11H,12-14H2,1-2H3,(H,24,28)
InChIKeyPLSISDRJNAKIES-UHFFFAOYSA-N
XLogP2.69
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate with MolForge

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Related Compounds

[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
CID 2482267
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 4-methylbenzoate
CID 2506258
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 5-methylpyrazine-2-carboxylate
CID 2645878
[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
CID 2616880
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 1-(2-methoxyethyl)-6-oxopyridazine-3-carboxylate
CID 47012465
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 4-(diethylamino)benzoate
CID 2514854
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-fluorobenzoate
CID 2431024
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
CID 2109222
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 5014477
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672623
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2634946
[2-(4-ethylphenyl)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
CID 5152944

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate?
The IUPAC name of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate (CID 2636488) is [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate?
The canonical SMILES for [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate is Cc1nn(Cc2ccccc2)c(C)c1C(=O)OCC(=O)N1CC(=O)Nc2ccccc21.
What is the InChIKey of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate?
The InChIKey is PLSISDRJNAKIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4/c1-15-22(16(2)27(25-15)12-17-8-4-3-5-9-17)23(30)31-14-21(29)26-13-20(28)24-18-10-6-7-11-19(18)26/h3-11H,12-14H2,1-2H3,(H,24,28).
What are the key properties of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate?
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate has a molecular weight of 418.45 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 2636488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).