2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide

C21H20N4O4 — CID 121051950

IUPAC2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide
SMILESCc1ccc(C)c(-c2ccc(=O)n(CC(=O)Nc3cc([N+](=O)[O-])ccc3C)n2)c1
InChIInChI=1S/C21H20N4O4/c1-13-4-5-14(2)17(10-13)18-8-9-21(27)24(23-18)12-20(26)22-19-11-16(25(28)29)7-6-15(19)3/h4-11H,12H2,1-3H3,(H,22,26)
InChIKeyKJAMIRLHWJQYTC-UHFFFAOYSA-N
MW392.42 g/mol
LogP3.38
Rot. Bonds5

About 2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide

2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide (PubChem CID 121051950) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is 2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide
PubChem CID121051950
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC Name2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide
SMILESCc1ccc(C)c(-c2ccc(=O)n(CC(=O)Nc3cc([N+](=O)[O-])ccc3C)n2)c1
InChIInChI=1S/C21H20N4O4/c1-13-4-5-14(2)17(10-13)18-8-9-21(27)24(23-18)12-20(26)22-19-11-16(25(28)29)7-6-15(19)3/h4-11H,12H2,1-3H3,(H,22,26)
InChIKeyKJAMIRLHWJQYTC-UHFFFAOYSA-N
XLogP3.38
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2,5-dimethylphenyl)-2-[3-(3-nitrophenyl)-6-oxopyridazin-1-yl]acetamide
CID 7665571
N-(2-chloro-4-methylphenyl)-2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]acetamide
CID 23609008
2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]-N-(2-fluorophenyl)acetamide
CID 7672092
N-(2,4-dimethylphenyl)-2-[3-(3-nitrophenyl)-6-oxopyridazin-1-yl]acetamide
CID 7665589
N-(2,3-dichlorophenyl)-2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]acetamide
CID 7672207
6-(2,5-dimethylphenyl)-2-[(4-nitrophenyl)methyl]pyridazin-3-one
CID 7672166
methyl 4-[[2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate
CID 7672095
1-ethyl-N-(2-methyl-5-nitrophenyl)-6-oxopyridazine-3-carboxamide
CID 121066878
2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-(2-methoxy-5-nitrophenyl)acetamide
CID 121051622
2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]-N-(1-phenylethyl)acetamide
CID 121051905
2-[3-(4-ethylphenyl)-6-oxopyridazin-1-yl]-N-(2-methoxy-5-nitrophenyl)acetamide
CID 121050893
N-(2-cyano-4-nitrophenyl)-2-[3-(2-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide
CID 121050749

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide?
The IUPAC name of 2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide (CID 121051950) is 2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide.
What is the SMILES notation for 2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide?
The canonical SMILES for 2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide is Cc1ccc(C)c(-c2ccc(=O)n(CC(=O)Nc3cc([N+](=O)[O-])ccc3C)n2)c1.
What is the InChIKey of 2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide?
The InChIKey is KJAMIRLHWJQYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4/c1-13-4-5-14(2)17(10-13)18-8-9-21(27)24(23-18)12-20(26)22-19-11-16(25(28)29)7-6-15(19)3/h4-11H,12H2,1-3H3,(H,22,26).
What are the key properties of 2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide?
2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide has a molecular weight of 392.42 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide is sourced from PubChem (CID 121051950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).