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

C22H21FN4O5 — CID 16885594

IUPAC4-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]-N-(4-fluoro-3-nitrophenyl)butanamide
SMILESCCOc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3ccc(F)c([N+](=O)[O-])c3)n2)cc1
InChIInChI=1S/C22H21FN4O5/c1-2-32-17-8-5-15(6-9-17)19-11-12-22(29)26(25-19)13-3-4-21(28)24-16-7-10-18(23)20(14-16)27(30)31/h5-12,14H,2-4,13H2,1H3,(H,24,28)
InChIKeyOQQXMNILJBUMRI-UHFFFAOYSA-N
MW440.43 g/mol
LogP3.78
Rot. Bonds9

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

4-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]-N-(4-fluoro-3-nitrophenyl)butanamide (PubChem CID 16885594) has the molecular formula C22H21FN4O5 and a molecular weight of 440.43 g/mol. Its IUPAC name is 4-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]-N-(4-fluoro-3-nitrophenyl)butanamide.

Molecular Properties

Compound Name4-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]-N-(4-fluoro-3-nitrophenyl)butanamide
PubChem CID16885594
Molecular FormulaC22H21FN4O5
Molecular Weight440.43 g/mol
Exact Mass440.15
IUPAC Name4-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]-N-(4-fluoro-3-nitrophenyl)butanamide
SMILESCCOc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3ccc(F)c([N+](=O)[O-])c3)n2)cc1
InChIInChI=1S/C22H21FN4O5/c1-2-32-17-8-5-15(6-9-17)19-11-12-22(29)26(25-19)13-3-4-21(28)24-16-7-10-18(23)20(14-16)27(30)31/h5-12,14H,2-4,13H2,1H3,(H,24,28)
InChIKeyOQQXMNILJBUMRI-UHFFFAOYSA-N
XLogP3.78
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.43
LogP ≤ 53.78
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-[3,5-bis(trifluoromethyl)phenyl]-4-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]butanamide
CID 16885591
N-(3,4-difluorophenyl)-4-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]butanamide
CID 16884903
N-[4-(diethylamino)-2-methylphenyl]-4-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]butanamide
CID 16885622
4-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methyl-6-nitrophenyl)butanamide
CID 16885159
4-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]-N-[(4-fluorophenyl)methyl]butanamide
CID 16885563
2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 7662136
4-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(4-nitrophenyl)butanamide
CID 16885226
N-[2-(dimethylamino)ethyl]-4-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]butanamide
CID 16885496
2-[3-(2,5-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-(4-fluoro-3-nitrophenyl)acetamide
CID 41376747
N,N'-bis(4-fluoro-3-nitrophenyl)pentanediamide
CID 4303961
N-(3-acetamidophenyl)-4-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]butanamide
CID 16884702
4-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[4-(diethylamino)phenyl]butanamide
CID 16884592

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]-N-(4-fluoro-3-nitrophenyl)butanamide?
The IUPAC name of 4-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]-N-(4-fluoro-3-nitrophenyl)butanamide (CID 16885594) is 4-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]-N-(4-fluoro-3-nitrophenyl)butanamide.
What is the SMILES notation for 4-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]-N-(4-fluoro-3-nitrophenyl)butanamide?
The canonical SMILES for 4-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]-N-(4-fluoro-3-nitrophenyl)butanamide is CCOc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3ccc(F)c([N+](=O)[O-])c3)n2)cc1.
What is the InChIKey of 4-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]-N-(4-fluoro-3-nitrophenyl)butanamide?
The InChIKey is OQQXMNILJBUMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O5/c1-2-32-17-8-5-15(6-9-17)19-11-12-22(29)26(25-19)13-3-4-21(28)24-16-7-10-18(23)20(14-16)27(30)31/h5-12,14H,2-4,13H2,1H3,(H,24,28).
What are the key properties of 4-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]-N-(4-fluoro-3-nitrophenyl)butanamide?
4-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]-N-(4-fluoro-3-nitrophenyl)butanamide has a molecular weight of 440.43 g/mol, XLogP of 3.78, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]-N-(4-fluoro-3-nitrophenyl)butanamide is sourced from PubChem (CID 16885594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).