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

C20H17N5O5 — CID 7665625

IUPACN-(4-acetamidophenyl)-2-[3-(3-nitrophenyl)-6-oxopyridazin-1-yl]acetamide
SMILESCC(=O)Nc1ccc(NC(=O)Cn2nc(-c3cccc([N+](=O)[O-])c3)ccc2=O)cc1
InChIInChI=1S/C20H17N5O5/c1-13(26)21-15-5-7-16(8-6-15)22-19(27)12-24-20(28)10-9-18(23-24)14-3-2-4-17(11-14)25(29)30/h2-11H,12H2,1H3,(H,21,26)(H,22,27)
InChIKeyDXVVVFVOXZVJHZ-UHFFFAOYSA-N
MW407.39 g/mol
LogP2.42
Rot. Bonds6

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

N-(4-acetamidophenyl)-2-[3-(3-nitrophenyl)-6-oxopyridazin-1-yl]acetamide (PubChem CID 7665625) has the molecular formula C20H17N5O5 and a molecular weight of 407.39 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-2-[3-(3-nitrophenyl)-6-oxopyridazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(4-acetamidophenyl)-2-[3-(3-nitrophenyl)-6-oxopyridazin-1-yl]acetamide
PubChem CID7665625
Molecular FormulaC20H17N5O5
Molecular Weight407.39 g/mol
Exact Mass407.12
IUPAC NameN-(4-acetamidophenyl)-2-[3-(3-nitrophenyl)-6-oxopyridazin-1-yl]acetamide
SMILESCC(=O)Nc1ccc(NC(=O)Cn2nc(-c3cccc([N+](=O)[O-])c3)ccc2=O)cc1
InChIInChI=1S/C20H17N5O5/c1-13(26)21-15-5-7-16(8-6-15)22-19(27)12-24-20(28)10-9-18(23-24)14-3-2-4-17(11-14)25(29)30/h2-11H,12H2,1H3,(H,21,26)(H,22,27)
InChIKeyDXVVVFVOXZVJHZ-UHFFFAOYSA-N
XLogP2.42
TPSA136.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 52.42
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidophenyl)-2-[3-(3-nitrophenyl)-6-oxopyridazin-1-yl]acetamide?
The IUPAC name of N-(4-acetamidophenyl)-2-[3-(3-nitrophenyl)-6-oxopyridazin-1-yl]acetamide (CID 7665625) is N-(4-acetamidophenyl)-2-[3-(3-nitrophenyl)-6-oxopyridazin-1-yl]acetamide.
What is the SMILES notation for N-(4-acetamidophenyl)-2-[3-(3-nitrophenyl)-6-oxopyridazin-1-yl]acetamide?
The canonical SMILES for N-(4-acetamidophenyl)-2-[3-(3-nitrophenyl)-6-oxopyridazin-1-yl]acetamide is CC(=O)Nc1ccc(NC(=O)Cn2nc(-c3cccc([N+](=O)[O-])c3)ccc2=O)cc1.
What is the InChIKey of N-(4-acetamidophenyl)-2-[3-(3-nitrophenyl)-6-oxopyridazin-1-yl]acetamide?
The InChIKey is DXVVVFVOXZVJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O5/c1-13(26)21-15-5-7-16(8-6-15)22-19(27)12-24-20(28)10-9-18(23-24)14-3-2-4-17(11-14)25(29)30/h2-11H,12H2,1H3,(H,21,26)(H,22,27).
What are the key properties of N-(4-acetamidophenyl)-2-[3-(3-nitrophenyl)-6-oxopyridazin-1-yl]acetamide?
N-(4-acetamidophenyl)-2-[3-(3-nitrophenyl)-6-oxopyridazin-1-yl]acetamide has a molecular weight of 407.39 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamidophenyl)-2-[3-(3-nitrophenyl)-6-oxopyridazin-1-yl]acetamide is sourced from PubChem (CID 7665625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).