4-(3-acetylphenyl)-1,2-dimethyl-5-quinoxalin-6-ylpyrazol-3-one

C21H18N4O2 — CID 16730503

IUPAC4-(3-acetylphenyl)-1,2-dimethyl-5-quinoxalin-6-ylpyrazol-3-one
SMILESCC(=O)c1cccc(-c2c(-c3ccc4nccnc4c3)n(C)n(C)c2=O)c1
InChIInChI=1S/C21H18N4O2/c1-13(26)14-5-4-6-15(11-14)19-20(24(2)25(3)21(19)27)16-7-8-17-18(12-16)23-10-9-22-17/h4-12H,1-3H3
InChIKeyAUWLLXNPZIFZHV-UHFFFAOYSA-N
MW358.40 g/mol
LogP3.20
Rot. Bonds3

About 4-(3-acetylphenyl)-1,2-dimethyl-5-quinoxalin-6-ylpyrazol-3-one

4-(3-acetylphenyl)-1,2-dimethyl-5-quinoxalin-6-ylpyrazol-3-one (PubChem CID 16730503) has the molecular formula C21H18N4O2 and a molecular weight of 358.40 g/mol. Its IUPAC name is 4-(3-acetylphenyl)-1,2-dimethyl-5-quinoxalin-6-ylpyrazol-3-one.

Molecular Properties

Compound Name4-(3-acetylphenyl)-1,2-dimethyl-5-quinoxalin-6-ylpyrazol-3-one
PubChem CID16730503
Molecular FormulaC21H18N4O2
Molecular Weight358.40 g/mol
Exact Mass358.14
IUPAC Name4-(3-acetylphenyl)-1,2-dimethyl-5-quinoxalin-6-ylpyrazol-3-one
SMILESCC(=O)c1cccc(-c2c(-c3ccc4nccnc4c3)n(C)n(C)c2=O)c1
InChIInChI=1S/C21H18N4O2/c1-13(26)14-5-4-6-15(11-14)19-20(24(2)25(3)21(19)27)16-7-8-17-18(12-16)23-10-9-22-17/h4-12H,1-3H3
InChIKeyAUWLLXNPZIFZHV-UHFFFAOYSA-N
XLogP3.20
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(Quinoxalin-6-ylcarbonyl)piperidine
CID 148184
15-Pgdh-IN-1
CID 135300446
Naphtho(3,2-F)quinoxaline-7,12-dione
CID 12567021
4-[3-(methoxymethyl)phenyl]-1,2-dimethyl-5-quinoxalin-6-yl-1,2-dihydro-3H-pyrazol-3-one
CID 16730825
3-(4-Aminophenyl)quinoxaline-5-carboxamide
CID 25218519
N-[2-(4-fluorophenyl)ethyl]quinoxaline-6-carboxamide
CID 9462807
3-methyl-N-quinolin-8-ylbenzamide
CID 849605
3-Methyl-~{n}-[2-(4-Methylpiperazin-1-Yl)-5-Quinolin-3-Yl-Phenyl]benzamide
CID 91995965
N-(2-aminophenyl)quinoxaline-6-carboxamide
CID 23648267
3-Phenylquinoxaline-5-carboxamide
CID 11184249
3,4-dimethyl-N-(8-quinolinyl)benzamide
CID 835411
N-(2,4-dimethylphenyl)quinoxaline-6-carboxamide
CID 858922

Frequently Asked Questions

What is the IUPAC name of 4-(3-acetylphenyl)-1,2-dimethyl-5-quinoxalin-6-ylpyrazol-3-one?
The IUPAC name of 4-(3-acetylphenyl)-1,2-dimethyl-5-quinoxalin-6-ylpyrazol-3-one (CID 16730503) is 4-(3-acetylphenyl)-1,2-dimethyl-5-quinoxalin-6-ylpyrazol-3-one.
What is the SMILES notation for 4-(3-acetylphenyl)-1,2-dimethyl-5-quinoxalin-6-ylpyrazol-3-one?
The canonical SMILES for 4-(3-acetylphenyl)-1,2-dimethyl-5-quinoxalin-6-ylpyrazol-3-one is CC(=O)c1cccc(-c2c(-c3ccc4nccnc4c3)n(C)n(C)c2=O)c1.
What is the InChIKey of 4-(3-acetylphenyl)-1,2-dimethyl-5-quinoxalin-6-ylpyrazol-3-one?
The InChIKey is AUWLLXNPZIFZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2/c1-13(26)14-5-4-6-15(11-14)19-20(24(2)25(3)21(19)27)16-7-8-17-18(12-16)23-10-9-22-17/h4-12H,1-3H3.
What are the key properties of 4-(3-acetylphenyl)-1,2-dimethyl-5-quinoxalin-6-ylpyrazol-3-one?
4-(3-acetylphenyl)-1,2-dimethyl-5-quinoxalin-6-ylpyrazol-3-one has a molecular weight of 358.40 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-acetylphenyl)-1,2-dimethyl-5-quinoxalin-6-ylpyrazol-3-one is sourced from PubChem (CID 16730503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).