5-[(4-acetyl-2-nitroanilino)methyl]-3,4-diethyl-1H-pyridazin-6-one

C17H20N4O4 — CID 133367463

IUPAC5-[(4-acetyl-2-nitroanilino)methyl]-3,4-diethyl-1H-pyridazin-6-one
SMILESCCc1n[nH]c(=O)c(CNc2ccc(C(C)=O)cc2[N+](=O)[O-])c1CC
InChIInChI=1S/C17H20N4O4/c1-4-12-13(17(23)20-19-14(12)5-2)9-18-15-7-6-11(10(3)22)8-16(15)21(24)25/h6-8,18H,4-5,9H2,1-3H3,(H,20,23)
InChIKeyKRMNEGMRBQGICP-UHFFFAOYSA-N
MW344.37 g/mol
LogP2.62
Rot. Bonds7

About 5-[(4-acetyl-2-nitroanilino)methyl]-3,4-diethyl-1H-pyridazin-6-one

5-[(4-acetyl-2-nitroanilino)methyl]-3,4-diethyl-1H-pyridazin-6-one (PubChem CID 133367463) has the molecular formula C17H20N4O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is 5-[(4-acetyl-2-nitroanilino)methyl]-3,4-diethyl-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-[(4-acetyl-2-nitroanilino)methyl]-3,4-diethyl-1H-pyridazin-6-one
PubChem CID133367463
Molecular FormulaC17H20N4O4
Molecular Weight344.37 g/mol
Exact Mass344.15
IUPAC Name5-[(4-acetyl-2-nitroanilino)methyl]-3,4-diethyl-1H-pyridazin-6-one
SMILESCCc1n[nH]c(=O)c(CNc2ccc(C(C)=O)cc2[N+](=O)[O-])c1CC
InChIInChI=1S/C17H20N4O4/c1-4-12-13(17(23)20-19-14(12)5-2)9-18-15-7-6-11(10(3)22)8-16(15)21(24)25/h6-8,18H,4-5,9H2,1-3H3,(H,20,23)
InChIKeyKRMNEGMRBQGICP-UHFFFAOYSA-N
XLogP2.62
TPSA117.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

3,4-diethyl-5-[(4-methylsulfonyl-2-nitroanilino)methyl]-1H-pyridazin-6-one
CID 133367443
3,4-diethyl-5-[[(8-nitroisoquinolin-5-yl)amino]methyl]-1H-pyridazin-6-one
CID 133367444
1-[4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-nitrophenyl]ethanone
CID 133444954
1-[4-[(3-fluoro-4-methylphenyl)methylamino]-3-nitrophenyl]ethanone
CID 18125409
1-[4-(2-hydroxyethylamino)-3-nitrophenyl]ethanone
CID 35749187
1-[3-nitro-4-[(4-pyridin-3-ylphenyl)methylamino]phenyl]ethanone
CID 133332757
1-[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]ethanone
CID 98016149
1-[4-[(1-ethylcyclopropyl)methylamino]-3-nitrophenyl]ethanone
CID 133338387
1-[3-nitro-4-[2-(pyridin-2-ylamino)ethylamino]phenyl]ethanone
CID 37104641
1-(4-hydrazinyl-3-nitrophenyl)ethanone
CID 54491853
4-[(5-ethyl-1,3-oxazol-2-yl)methylamino]-3-nitrobenzoic acid
CID 106372970
3-(4-acetyl-2-nitroanilino)-2,2-dimethylpropanamide
CID 60507737

Frequently Asked Questions

What is the IUPAC name of 5-[(4-acetyl-2-nitroanilino)methyl]-3,4-diethyl-1H-pyridazin-6-one?
The IUPAC name of 5-[(4-acetyl-2-nitroanilino)methyl]-3,4-diethyl-1H-pyridazin-6-one (CID 133367463) is 5-[(4-acetyl-2-nitroanilino)methyl]-3,4-diethyl-1H-pyridazin-6-one.
What is the SMILES notation for 5-[(4-acetyl-2-nitroanilino)methyl]-3,4-diethyl-1H-pyridazin-6-one?
The canonical SMILES for 5-[(4-acetyl-2-nitroanilino)methyl]-3,4-diethyl-1H-pyridazin-6-one is CCc1n[nH]c(=O)c(CNc2ccc(C(C)=O)cc2[N+](=O)[O-])c1CC.
What is the InChIKey of 5-[(4-acetyl-2-nitroanilino)methyl]-3,4-diethyl-1H-pyridazin-6-one?
The InChIKey is KRMNEGMRBQGICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4/c1-4-12-13(17(23)20-19-14(12)5-2)9-18-15-7-6-11(10(3)22)8-16(15)21(24)25/h6-8,18H,4-5,9H2,1-3H3,(H,20,23).
What are the key properties of 5-[(4-acetyl-2-nitroanilino)methyl]-3,4-diethyl-1H-pyridazin-6-one?
5-[(4-acetyl-2-nitroanilino)methyl]-3,4-diethyl-1H-pyridazin-6-one has a molecular weight of 344.37 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-acetyl-2-nitroanilino)methyl]-3,4-diethyl-1H-pyridazin-6-one is sourced from PubChem (CID 133367463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).