1-(3-oxo-2,4-dihydroquinoxalin-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione

C16H16N4O3 — CID 134061828

IUPAC1-(3-oxo-2,4-dihydroquinoxalin-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione
SMILESCc1nn(C)c(C)c1C(=O)C(=O)N1CC(=O)Nc2ccccc21
InChIInChI=1S/C16H16N4O3/c1-9-14(10(2)19(3)18-9)15(22)16(23)20-8-13(21)17-11-6-4-5-7-12(11)20/h4-7H,8H2,1-3H3,(H,17,21)
InChIKeyBZTBKLBMPDZOTC-UHFFFAOYSA-N
MW312.33 g/mol
LogP1.20
Rot. Bonds2

About 1-(3-oxo-2,4-dihydroquinoxalin-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione

1-(3-oxo-2,4-dihydroquinoxalin-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione (PubChem CID 134061828) has the molecular formula C16H16N4O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is 1-(3-oxo-2,4-dihydroquinoxalin-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(3-oxo-2,4-dihydroquinoxalin-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione
PubChem CID134061828
Molecular FormulaC16H16N4O3
Molecular Weight312.33 g/mol
Exact Mass312.12
IUPAC Name1-(3-oxo-2,4-dihydroquinoxalin-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione
SMILESCc1nn(C)c(C)c1C(=O)C(=O)N1CC(=O)Nc2ccccc21
InChIInChI=1S/C16H16N4O3/c1-9-14(10(2)19(3)18-9)15(22)16(23)20-8-13(21)17-11-6-4-5-7-12(11)20/h4-7H,8H2,1-3H3,(H,17,21)
InChIKeyBZTBKLBMPDZOTC-UHFFFAOYSA-N
XLogP1.20
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

4-(4-amino-1,3-dimethylpyrazole-5-carbonyl)-1,3-dihydroquinoxalin-2-one
CID 66121842
4-(1,3-dimethylpyrazole-4-carbonyl)-1,3-dihydroquinoxalin-2-one
CID 103662293
2,3-dimethyl-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoic acid
CID 103495892
4-(2-bromopropanoyl)-1,3-dihydroquinoxalin-2-one
CID 107902910
2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)acetohydrazide
CID 43164015
[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 8881667
[(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 8881672
4-(1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carbonyl)-1,3-dihydroquinoxalin-2-one
CID 30213832
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
CID 2636488
4-[(2S)-2-bromo-3-methylbutanoyl]-1,3-dihydroquinoxalin-2-one
CID 28822186
1-[4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]-2-phenylethane-1,2-dione
CID 2445640
4-[(2S)-2-amino-3,3-dimethylbutanoyl]-1,3-dihydroquinoxalin-2-one
CID 61148811

Frequently Asked Questions

What is the IUPAC name of 1-(3-oxo-2,4-dihydroquinoxalin-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione?
The IUPAC name of 1-(3-oxo-2,4-dihydroquinoxalin-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione (CID 134061828) is 1-(3-oxo-2,4-dihydroquinoxalin-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione.
What is the SMILES notation for 1-(3-oxo-2,4-dihydroquinoxalin-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione?
The canonical SMILES for 1-(3-oxo-2,4-dihydroquinoxalin-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione is Cc1nn(C)c(C)c1C(=O)C(=O)N1CC(=O)Nc2ccccc21.
What is the InChIKey of 1-(3-oxo-2,4-dihydroquinoxalin-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione?
The InChIKey is BZTBKLBMPDZOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3/c1-9-14(10(2)19(3)18-9)15(22)16(23)20-8-13(21)17-11-6-4-5-7-12(11)20/h4-7H,8H2,1-3H3,(H,17,21).
What are the key properties of 1-(3-oxo-2,4-dihydroquinoxalin-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione?
1-(3-oxo-2,4-dihydroquinoxalin-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione has a molecular weight of 312.33 g/mol, XLogP of 1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-oxo-2,4-dihydroquinoxalin-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione is sourced from PubChem (CID 134061828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).