2-[3-(2,5-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-(4-fluoro-3-nitrophenyl)acetamide

C20H17FN4O6 — CID 41376747

IUPAC2-[3-(2,5-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-(4-fluoro-3-nitrophenyl)acetamide
SMILESCOc1ccc(OC)c(-c2ccc(=O)n(CC(=O)Nc3ccc(F)c([N+](=O)[O-])c3)n2)c1
InChIInChI=1S/C20H17FN4O6/c1-30-13-4-7-18(31-2)14(10-13)16-6-8-20(27)24(23-16)11-19(26)22-12-3-5-15(21)17(9-12)25(28)29/h3-10H,11H2,1-2H3,(H,22,26)
InChIKeyLWJIYWAXVXSYHC-UHFFFAOYSA-N
MW428.38 g/mol
LogP2.61
Rot. Bonds7

About 2-[3-(2,5-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-(4-fluoro-3-nitrophenyl)acetamide

2-[3-(2,5-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-(4-fluoro-3-nitrophenyl)acetamide (PubChem CID 41376747) has the molecular formula C20H17FN4O6 and a molecular weight of 428.38 g/mol. Its IUPAC name is 2-[3-(2,5-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-(4-fluoro-3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[3-(2,5-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-(4-fluoro-3-nitrophenyl)acetamide
PubChem CID41376747
Molecular FormulaC20H17FN4O6
Molecular Weight428.38 g/mol
Exact Mass428.11
IUPAC Name2-[3-(2,5-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-(4-fluoro-3-nitrophenyl)acetamide
SMILESCOc1ccc(OC)c(-c2ccc(=O)n(CC(=O)Nc3ccc(F)c([N+](=O)[O-])c3)n2)c1
InChIInChI=1S/C20H17FN4O6/c1-30-13-4-7-18(31-2)14(10-13)16-6-8-20(27)24(23-16)11-19(26)22-12-3-5-15(21)17(9-12)25(28)29/h3-10H,11H2,1-2H3,(H,22,26)
InChIKeyLWJIYWAXVXSYHC-UHFFFAOYSA-N
XLogP2.61
TPSA125.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.38
LogP ≤ 52.61
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-(2,5-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 7671868
2-[3-(2,5-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 7671843
N-(3-methoxyphenyl)-2-[3-(2-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide
CID 7662660
N-(3-fluoro-4-methoxyphenyl)-2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]acetamide
CID 46858983
N-(3,4-dimethylphenyl)-1-[2-(4-fluoro-3-nitroanilino)-2-oxoethyl]-6-oxopyridazine-3-carboxamide
CID 41248130
2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 51054929
2-[3-(2,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 41376583
N-(2,5-dimethoxyphenyl)-2-[6-oxo-3-(2,4,5-trimethylphenyl)pyridazin-1-yl]acetamide
CID 7672280
N-(2,4-dimethoxyphenyl)-2-[3-(2-fluorophenyl)-6-oxopyridazin-1-yl]acetamide
CID 51048517
N-(4-chlorophenyl)-2-[3-(2-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide
CID 7662883
N-(3-fluoro-4-methylphenyl)-2-[6-oxo-3-(2,4,5-trimethylphenyl)pyridazin-1-yl]acetamide
CID 7672344
4-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]-N-(4-fluoro-3-nitrophenyl)butanamide
CID 16885594

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,5-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-(4-fluoro-3-nitrophenyl)acetamide?
The IUPAC name of 2-[3-(2,5-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-(4-fluoro-3-nitrophenyl)acetamide (CID 41376747) is 2-[3-(2,5-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-(4-fluoro-3-nitrophenyl)acetamide.
What is the SMILES notation for 2-[3-(2,5-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-(4-fluoro-3-nitrophenyl)acetamide?
The canonical SMILES for 2-[3-(2,5-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-(4-fluoro-3-nitrophenyl)acetamide is COc1ccc(OC)c(-c2ccc(=O)n(CC(=O)Nc3ccc(F)c([N+](=O)[O-])c3)n2)c1.
What is the InChIKey of 2-[3-(2,5-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-(4-fluoro-3-nitrophenyl)acetamide?
The InChIKey is LWJIYWAXVXSYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O6/c1-30-13-4-7-18(31-2)14(10-13)16-6-8-20(27)24(23-16)11-19(26)22-12-3-5-15(21)17(9-12)25(28)29/h3-10H,11H2,1-2H3,(H,22,26).
What are the key properties of 2-[3-(2,5-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-(4-fluoro-3-nitrophenyl)acetamide?
2-[3-(2,5-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-(4-fluoro-3-nitrophenyl)acetamide has a molecular weight of 428.38 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,5-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-(4-fluoro-3-nitrophenyl)acetamide is sourced from PubChem (CID 41376747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).