N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-2-(4-nitrophenyl)acetamide

C21H20N4O5 — CID 121033533

IUPACN-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-2-(4-nitrophenyl)acetamide
SMILESCOc1ccc(-c2ccc(=O)n(CCNC(=O)Cc3ccc([N+](=O)[O-])cc3)n2)cc1
InChIInChI=1S/C21H20N4O5/c1-30-18-8-4-16(5-9-18)19-10-11-21(27)24(23-19)13-12-22-20(26)14-15-2-6-17(7-3-15)25(28)29/h2-11H,12-14H2,1H3,(H,22,26)
InChIKeyGSUZACAGCSOMFM-UHFFFAOYSA-N
MW408.41 g/mol
LogP2.19
Rot. Bonds8

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

N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-2-(4-nitrophenyl)acetamide (PubChem CID 121033533) has the molecular formula C21H20N4O5 and a molecular weight of 408.41 g/mol. Its IUPAC name is N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-2-(4-nitrophenyl)acetamide.

Molecular Properties

Compound NameN-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-2-(4-nitrophenyl)acetamide
PubChem CID121033533
Molecular FormulaC21H20N4O5
Molecular Weight408.41 g/mol
Exact Mass408.14
IUPAC NameN-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-2-(4-nitrophenyl)acetamide
SMILESCOc1ccc(-c2ccc(=O)n(CCNC(=O)Cc3ccc([N+](=O)[O-])cc3)n2)cc1
InChIInChI=1S/C21H20N4O5/c1-30-18-8-4-16(5-9-18)19-10-11-21(27)24(23-19)13-12-22-20(26)14-15-2-6-17(7-3-15)25(28)29/h2-11H,12-14H2,1H3,(H,22,26)
InChIKeyGSUZACAGCSOMFM-UHFFFAOYSA-N
XLogP2.19
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 ≤ 52.19
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

2-(4-fluorophenyl)-N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]acetamide
CID 18569662
3-(4-methoxyphenyl)-N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]propanamide
CID 41240937
2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]acetamide
CID 121050358
2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]acetamide
CID 121051121
N-[2-[4-(4-ethoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-2-(4-nitrophenyl)acetamide
CID 121106637
(E)-N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 121033744
2-cyclohexyl-N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]acetamide
CID 18569655
N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-4-methoxybenzamide
CID 41241118
N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-4-(trifluoromethyl)benzamide
CID 18569648
N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-4-methylthiadiazole-5-carboxamide
CID 121033663
N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)acetamide
CID 121049951
2-(benzimidazol-1-yl)-N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]acetamide
CID 121033620

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-2-(4-nitrophenyl)acetamide?
The IUPAC name of N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-2-(4-nitrophenyl)acetamide (CID 121033533) is N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-2-(4-nitrophenyl)acetamide.
What is the SMILES notation for N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-2-(4-nitrophenyl)acetamide?
The canonical SMILES for N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-2-(4-nitrophenyl)acetamide is COc1ccc(-c2ccc(=O)n(CCNC(=O)Cc3ccc([N+](=O)[O-])cc3)n2)cc1.
What is the InChIKey of N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-2-(4-nitrophenyl)acetamide?
The InChIKey is GSUZACAGCSOMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O5/c1-30-18-8-4-16(5-9-18)19-10-11-21(27)24(23-19)13-12-22-20(26)14-15-2-6-17(7-3-15)25(28)29/h2-11H,12-14H2,1H3,(H,22,26).
What are the key properties of N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-2-(4-nitrophenyl)acetamide?
N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-2-(4-nitrophenyl)acetamide has a molecular weight of 408.41 g/mol, XLogP of 2.19, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-2-(4-nitrophenyl)acetamide is sourced from PubChem (CID 121033533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).