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

C22H22N4O6 — CID 16885379

IUPAC4-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-nitrophenyl)butanamide
SMILESCOc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3ccccc3[N+](=O)[O-])n2)cc1OC
InChIInChI=1S/C22H22N4O6/c1-31-19-11-9-15(14-20(19)32-2)16-10-12-22(28)25(24-16)13-5-8-21(27)23-17-6-3-4-7-18(17)26(29)30/h3-4,6-7,9-12,14H,5,8,13H2,1-2H3,(H,23,27)
InChIKeyQNSUAKXNSYSIMS-UHFFFAOYSA-N
MW438.44 g/mol
LogP3.25
Rot. Bonds9

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

4-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-nitrophenyl)butanamide (PubChem CID 16885379) has the molecular formula C22H22N4O6 and a molecular weight of 438.44 g/mol. Its IUPAC name is 4-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-nitrophenyl)butanamide.

Molecular Properties

Compound Name4-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-nitrophenyl)butanamide
PubChem CID16885379
Molecular FormulaC22H22N4O6
Molecular Weight438.44 g/mol
Exact Mass438.15
IUPAC Name4-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-nitrophenyl)butanamide
SMILESCOc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3ccccc3[N+](=O)[O-])n2)cc1OC
InChIInChI=1S/C22H22N4O6/c1-31-19-11-9-15(14-20(19)32-2)16-10-12-22(28)25(24-16)13-5-8-21(27)23-17-6-3-4-7-18(17)26(29)30/h3-4,6-7,9-12,14H,5,8,13H2,1-2H3,(H,23,27)
InChIKeyQNSUAKXNSYSIMS-UHFFFAOYSA-N
XLogP3.25
TPSA125.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 53.25
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

N-(2-chlorophenyl)-4-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]butanamide
CID 16885406
4-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-[2-methoxy-5-(trifluoromethyl)phenyl]butanamide
CID 16885474
4-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-(2-methoxy-5-nitrophenyl)butanamide
CID 16884833
4-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-(4-phenoxyphenyl)butanamide
CID 16885465
N-[4-(diethylamino)phenyl]-4-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]butanamide
CID 16885370
4-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methyl-6-nitrophenyl)butanamide
CID 16885159
N-(3-chloro-4-methylphenyl)-4-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]butanamide
CID 16885434
N-(2-fluorophenyl)-4-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]butanamide
CID 16885211
4-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide
CID 16885460
4-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(4-nitrophenyl)butanamide
CID 16885226
2-[4-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]butanoylamino]benzamide
CID 16885167
N-(5-acetamido-2-methoxyphenyl)-4-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]butanamide
CID 16885171

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-nitrophenyl)butanamide?
The IUPAC name of 4-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-nitrophenyl)butanamide (CID 16885379) is 4-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-nitrophenyl)butanamide.
What is the SMILES notation for 4-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-nitrophenyl)butanamide?
The canonical SMILES for 4-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-nitrophenyl)butanamide is COc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3ccccc3[N+](=O)[O-])n2)cc1OC.
What is the InChIKey of 4-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-nitrophenyl)butanamide?
The InChIKey is QNSUAKXNSYSIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O6/c1-31-19-11-9-15(14-20(19)32-2)16-10-12-22(28)25(24-16)13-5-8-21(27)23-17-6-3-4-7-18(17)26(29)30/h3-4,6-7,9-12,14H,5,8,13H2,1-2H3,(H,23,27).
What are the key properties of 4-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-nitrophenyl)butanamide?
4-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-nitrophenyl)butanamide has a molecular weight of 438.44 g/mol, XLogP of 3.25, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-nitrophenyl)butanamide is sourced from PubChem (CID 16885379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).