N-(2-cyano-4-nitrophenyl)-2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]acetamide

C21H17N5O5 — CID 121050453

IUPACN-(2-cyano-4-nitrophenyl)-2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]acetamide
SMILESCCOc1ccc(-c2ccc(=O)n(CC(=O)Nc3ccc([N+](=O)[O-])cc3C#N)n2)cc1
InChIInChI=1S/C21H17N5O5/c1-2-31-17-6-3-14(4-7-17)19-9-10-21(28)25(24-19)13-20(27)23-18-8-5-16(26(29)30)11-15(18)12-22/h3-11H,2,13H2,1H3,(H,23,27)
InChIKeySYNPWUWIDBJSQP-UHFFFAOYSA-N
MW419.40 g/mol
LogP2.73
Rot. Bonds7

About N-(2-cyano-4-nitrophenyl)-2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]acetamide

N-(2-cyano-4-nitrophenyl)-2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]acetamide (PubChem CID 121050453) has the molecular formula C21H17N5O5 and a molecular weight of 419.40 g/mol. Its IUPAC name is N-(2-cyano-4-nitrophenyl)-2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-cyano-4-nitrophenyl)-2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]acetamide
PubChem CID121050453
Molecular FormulaC21H17N5O5
Molecular Weight419.40 g/mol
Exact Mass419.12
IUPAC NameN-(2-cyano-4-nitrophenyl)-2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]acetamide
SMILESCCOc1ccc(-c2ccc(=O)n(CC(=O)Nc3ccc([N+](=O)[O-])cc3C#N)n2)cc1
InChIInChI=1S/C21H17N5O5/c1-2-31-17-6-3-14(4-7-17)19-9-10-21(28)25(24-19)13-20(27)23-18-8-5-16(26(29)30)11-15(18)12-22/h3-11H,2,13H2,1H3,(H,23,27)
InChIKeySYNPWUWIDBJSQP-UHFFFAOYSA-N
XLogP2.73
TPSA140.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methoxy-5-nitrophenyl)acetamide
CID 121050441
N-(2-cyano-4-nitrophenyl)-2-[3-(2-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide
CID 121050749
2-[3-(4-ethylphenyl)-6-oxopyridazin-1-yl]-N-(2-methoxy-5-nitrophenyl)acetamide
CID 121050893
2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-(2-methoxy-5-nitrophenyl)acetamide
CID 121051622
N-(4,6-dimethylpyrimidin-2-yl)-2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]acetamide
CID 121050559
2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 7662136
ethyl 4-[[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate
CID 7662139
2-[3-(4-ethylphenyl)-6-oxopyridazin-1-yl]-N-(4-nitrophenyl)acetamide
CID 7663294
2-[3-(4-ethylphenyl)-6-oxopyridazin-1-yl]-N-(2-nitrophenyl)acetamide
CID 7663331
2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-(2-methyl-4-nitrophenyl)acetamide
CID 121051183
N-(5-chloro-2-cyanophenyl)-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetamide
CID 121050600
2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 7662101

Frequently Asked Questions

What is the IUPAC name of N-(2-cyano-4-nitrophenyl)-2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]acetamide?
The IUPAC name of N-(2-cyano-4-nitrophenyl)-2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]acetamide (CID 121050453) is N-(2-cyano-4-nitrophenyl)-2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]acetamide.
What is the SMILES notation for N-(2-cyano-4-nitrophenyl)-2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]acetamide?
The canonical SMILES for N-(2-cyano-4-nitrophenyl)-2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]acetamide is CCOc1ccc(-c2ccc(=O)n(CC(=O)Nc3ccc([N+](=O)[O-])cc3C#N)n2)cc1.
What is the InChIKey of N-(2-cyano-4-nitrophenyl)-2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]acetamide?
The InChIKey is SYNPWUWIDBJSQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O5/c1-2-31-17-6-3-14(4-7-17)19-9-10-21(28)25(24-19)13-20(27)23-18-8-5-16(26(29)30)11-15(18)12-22/h3-11H,2,13H2,1H3,(H,23,27).
What are the key properties of N-(2-cyano-4-nitrophenyl)-2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]acetamide?
N-(2-cyano-4-nitrophenyl)-2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]acetamide has a molecular weight of 419.40 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyano-4-nitrophenyl)-2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]acetamide is sourced from PubChem (CID 121050453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).