1-benzyl-N-[2-(2-nitroanilino)ethyl]-6-oxopyridazine-3-carboxamide

C20H19N5O4 — CID 9278557

IUPAC1-benzyl-N-[2-(2-nitroanilino)ethyl]-6-oxopyridazine-3-carboxamide
SMILESO=C(NCCNc1ccccc1[N+](=O)[O-])c1ccc(=O)n(Cc2ccccc2)n1
InChIInChI=1S/C20H19N5O4/c26-19-11-10-17(23-24(19)14-15-6-2-1-3-7-15)20(27)22-13-12-21-16-8-4-5-9-18(16)25(28)29/h1-11,21H,12-14H2,(H,22,27)
InChIKeyHBAZOOMNFROETJ-UHFFFAOYSA-N
MW393.40 g/mol
LogP2.04
Rot. Bonds8

About 1-benzyl-N-[2-(2-nitroanilino)ethyl]-6-oxopyridazine-3-carboxamide

1-benzyl-N-[2-(2-nitroanilino)ethyl]-6-oxopyridazine-3-carboxamide (PubChem CID 9278557) has the molecular formula C20H19N5O4 and a molecular weight of 393.40 g/mol. Its IUPAC name is 1-benzyl-N-[2-(2-nitroanilino)ethyl]-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[2-(2-nitroanilino)ethyl]-6-oxopyridazine-3-carboxamide
PubChem CID9278557
Molecular FormulaC20H19N5O4
Molecular Weight393.40 g/mol
Exact Mass393.14
IUPAC Name1-benzyl-N-[2-(2-nitroanilino)ethyl]-6-oxopyridazine-3-carboxamide
SMILESO=C(NCCNc1ccccc1[N+](=O)[O-])c1ccc(=O)n(Cc2ccccc2)n1
InChIInChI=1S/C20H19N5O4/c26-19-11-10-17(23-24(19)14-15-6-2-1-3-7-15)20(27)22-13-12-21-16-8-4-5-9-18(16)25(28)29/h1-11,21H,12-14H2,(H,22,27)
InChIKeyHBAZOOMNFROETJ-UHFFFAOYSA-N
XLogP2.04
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-amino-2-methylpropyl)-1-benzyl-6-oxopyridazine-3-carboxamide;hydrochloride
CID 119630257
1-benzyl-N-(4-fluoro-3-nitrophenyl)-6-oxopyridazine-3-carboxamide
CID 42161885
1-benzyl-6-oxo-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]pyridazine-3-carboxamide
CID 121033347
1-benzyl-N-(2-cyanophenyl)-6-oxopyridazine-3-carboxamide
CID 121067000
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(2-nitroanilino)ethyl]benzamide
CID 41275585
1-benzyl-N-(2-iodophenyl)-6-oxopyridazine-3-carboxamide
CID 42993626
1-benzyl-N-(3-nitrophenyl)-6-oxopyridazine-3-carboxamide
CID 42161871
1-benzyl-6-oxo-N-(2-pyridin-2-ylethyl)pyridazine-3-carboxamide
CID 35864486
1-benzyl-N-(2-methylpropyl)-6-oxopyridazine-3-carboxamide
CID 42161849
1-benzyl-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-6-oxopyridazine-3-carboxamide
CID 78804750
1-benzyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-6-oxopyridazine-3-carboxamide
CID 32964770
1-benzyl-6-oxo-N-[2-[[4-(propanoylamino)benzoyl]amino]ethyl]pyridazine-3-carboxamide
CID 121067031

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[2-(2-nitroanilino)ethyl]-6-oxopyridazine-3-carboxamide?
The IUPAC name of 1-benzyl-N-[2-(2-nitroanilino)ethyl]-6-oxopyridazine-3-carboxamide (CID 9278557) is 1-benzyl-N-[2-(2-nitroanilino)ethyl]-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for 1-benzyl-N-[2-(2-nitroanilino)ethyl]-6-oxopyridazine-3-carboxamide?
The canonical SMILES for 1-benzyl-N-[2-(2-nitroanilino)ethyl]-6-oxopyridazine-3-carboxamide is O=C(NCCNc1ccccc1[N+](=O)[O-])c1ccc(=O)n(Cc2ccccc2)n1.
What is the InChIKey of 1-benzyl-N-[2-(2-nitroanilino)ethyl]-6-oxopyridazine-3-carboxamide?
The InChIKey is HBAZOOMNFROETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O4/c26-19-11-10-17(23-24(19)14-15-6-2-1-3-7-15)20(27)22-13-12-21-16-8-4-5-9-18(16)25(28)29/h1-11,21H,12-14H2,(H,22,27).
What are the key properties of 1-benzyl-N-[2-(2-nitroanilino)ethyl]-6-oxopyridazine-3-carboxamide?
1-benzyl-N-[2-(2-nitroanilino)ethyl]-6-oxopyridazine-3-carboxamide has a molecular weight of 393.40 g/mol, XLogP of 2.04, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[2-(2-nitroanilino)ethyl]-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 9278557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).