4-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(4-nitrophenyl)butanamide

C21H20N4O5 — CID 16885226

IUPAC4-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(4-nitrophenyl)butanamide
SMILESCOc1cccc(-c2ccc(=O)n(CCCC(=O)Nc3ccc([N+](=O)[O-])cc3)n2)c1
InChIInChI=1S/C21H20N4O5/c1-30-18-5-2-4-15(14-18)19-11-12-21(27)24(23-19)13-3-6-20(26)22-16-7-9-17(10-8-16)25(28)29/h2,4-5,7-12,14H,3,6,13H2,1H3,(H,22,26)
InChIKeyQARNAPVCLNBVEX-UHFFFAOYSA-N
MW408.41 g/mol
LogP3.25
Rot. Bonds8

About 4-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(4-nitrophenyl)butanamide

4-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(4-nitrophenyl)butanamide (PubChem CID 16885226) has the molecular formula C21H20N4O5 and a molecular weight of 408.41 g/mol. Its IUPAC name is 4-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(4-nitrophenyl)butanamide.

Molecular Properties

Compound Name4-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(4-nitrophenyl)butanamide
PubChem CID16885226
Molecular FormulaC21H20N4O5
Molecular Weight408.41 g/mol
Exact Mass408.14
IUPAC Name4-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(4-nitrophenyl)butanamide
SMILESCOc1cccc(-c2ccc(=O)n(CCCC(=O)Nc3ccc([N+](=O)[O-])cc3)n2)c1
InChIInChI=1S/C21H20N4O5/c1-30-18-5-2-4-15(14-18)19-11-12-21(27)24(23-19)13-3-6-20(26)22-16-7-9-17(10-8-16)25(28)29/h2,4-5,7-12,14H,3,6,13H2,1H3,(H,22,26)
InChIKeyQARNAPVCLNBVEX-UHFFFAOYSA-N
XLogP3.25
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(4-butylphenyl)-4-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]butanamide
CID 16885261
N-(4-methoxyphenyl)-4-(6-oxo-3-phenylpyridazin-1-yl)butanamide
CID 16884439
N-(2-fluorophenyl)-4-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]butanamide
CID 16885211
N-(2,4-dimethylphenyl)-4-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]butanamide
CID 16885266
N-[(4-methoxyphenyl)methyl]-4-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]butanamide
CID 16885202
4-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-(4-phenoxyphenyl)butanamide
CID 16885465
N-cyclohexyl-4-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]butanamide
CID 16885182
N-cycloheptyl-4-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]butanamide
CID 16885237
N-(3-methoxyphenyl)-2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide
CID 7665039
N-[(4-chlorophenyl)methyl]-4-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]butanamide
CID 16885276
4-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methyl-6-nitrophenyl)butanamide
CID 16885159
4-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-(2-methoxy-5-nitrophenyl)butanamide
CID 16884833

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(4-nitrophenyl)butanamide?
The IUPAC name of 4-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(4-nitrophenyl)butanamide (CID 16885226) is 4-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(4-nitrophenyl)butanamide.
What is the SMILES notation for 4-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(4-nitrophenyl)butanamide?
The canonical SMILES for 4-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(4-nitrophenyl)butanamide is COc1cccc(-c2ccc(=O)n(CCCC(=O)Nc3ccc([N+](=O)[O-])cc3)n2)c1.
What is the InChIKey of 4-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(4-nitrophenyl)butanamide?
The InChIKey is QARNAPVCLNBVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O5/c1-30-18-5-2-4-15(14-18)19-11-12-21(27)24(23-19)13-3-6-20(26)22-16-7-9-17(10-8-16)25(28)29/h2,4-5,7-12,14H,3,6,13H2,1H3,(H,22,26).
What are the key properties of 4-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(4-nitrophenyl)butanamide?
4-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(4-nitrophenyl)butanamide has a molecular weight of 408.41 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(4-nitrophenyl)butanamide is sourced from PubChem (CID 16885226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).