3,4-diethyl-5-[[(8-nitroisoquinolin-5-yl)amino]methyl]-1H-pyridazin-6-one

C18H19N5O3 — CID 133367444

IUPAC3,4-diethyl-5-[[(8-nitroisoquinolin-5-yl)amino]methyl]-1H-pyridazin-6-one
SMILESCCc1n[nH]c(=O)c(CNc2ccc([N+](=O)[O-])c3cnccc23)c1CC
InChIInChI=1S/C18H19N5O3/c1-3-11-14(18(24)22-21-15(11)4-2)10-20-16-5-6-17(23(25)26)13-9-19-8-7-12(13)16/h5-9,20H,3-4,10H2,1-2H3,(H,22,24)
InChIKeyHZMAASHZVYBSCL-UHFFFAOYSA-N
MW353.38 g/mol
LogP2.96
Rot. Bonds6

About 3,4-diethyl-5-[[(8-nitroisoquinolin-5-yl)amino]methyl]-1H-pyridazin-6-one

3,4-diethyl-5-[[(8-nitroisoquinolin-5-yl)amino]methyl]-1H-pyridazin-6-one (PubChem CID 133367444) has the molecular formula C18H19N5O3 and a molecular weight of 353.38 g/mol. Its IUPAC name is 3,4-diethyl-5-[[(8-nitroisoquinolin-5-yl)amino]methyl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3,4-diethyl-5-[[(8-nitroisoquinolin-5-yl)amino]methyl]-1H-pyridazin-6-one
PubChem CID133367444
Molecular FormulaC18H19N5O3
Molecular Weight353.38 g/mol
Exact Mass353.15
IUPAC Name3,4-diethyl-5-[[(8-nitroisoquinolin-5-yl)amino]methyl]-1H-pyridazin-6-one
SMILESCCc1n[nH]c(=O)c(CNc2ccc([N+](=O)[O-])c3cnccc23)c1CC
InChIInChI=1S/C18H19N5O3/c1-3-11-14(18(24)22-21-15(11)4-2)10-20-16-5-6-17(23(25)26)13-9-19-8-7-12(13)16/h5-9,20H,3-4,10H2,1-2H3,(H,22,24)
InChIKeyHZMAASHZVYBSCL-UHFFFAOYSA-N
XLogP2.96
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 52.96
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'}

Analyze 3,4-diethyl-5-[[(8-nitroisoquinolin-5-yl)amino]methyl]-1H-pyridazin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,4-diethyl-5-[(4-methylsulfonyl-2-nitroanilino)methyl]-1H-pyridazin-6-one
CID 133367443
5-[(4-acetyl-2-nitroanilino)methyl]-3,4-diethyl-1H-pyridazin-6-one
CID 133367463
8-nitro-N-(1H-pyrazol-4-ylmethyl)isoquinolin-5-amine
CID 61000500
5-nitro-N-(1H-pyrazol-4-ylmethyl)isoquinolin-8-amine
CID 103141399
N-(2-ethylbutyl)-8-nitroisoquinolin-5-amine
CID 115613221
(1S)-1-[4-[[(8-nitroisoquinolin-5-yl)amino]methyl]phenyl]ethanol
CID 94497975
1-N-(8-nitroisoquinolin-5-yl)butane-1,2-diamine
CID 55228583
N'-(8-nitroisoquinolin-5-yl)-N-propylethane-1,2-diamine
CID 62663928
N-(2-ethoxyethyl)-8-nitroisoquinolin-5-amine
CID 43591262
dimethyl-[2-[(8-nitroisoquinolin-5-yl)amino]ethyl]azanium
CID 7830183
8-nitro-N-(3,3,3-trifluoropropyl)isoquinolin-5-amine
CID 63227223
2-methyl-3-[(8-nitroisoquinolin-5-yl)amino]propanoic acid
CID 62676610

Frequently Asked Questions

What is the IUPAC name of 3,4-diethyl-5-[[(8-nitroisoquinolin-5-yl)amino]methyl]-1H-pyridazin-6-one?
The IUPAC name of 3,4-diethyl-5-[[(8-nitroisoquinolin-5-yl)amino]methyl]-1H-pyridazin-6-one (CID 133367444) is 3,4-diethyl-5-[[(8-nitroisoquinolin-5-yl)amino]methyl]-1H-pyridazin-6-one.
What is the SMILES notation for 3,4-diethyl-5-[[(8-nitroisoquinolin-5-yl)amino]methyl]-1H-pyridazin-6-one?
The canonical SMILES for 3,4-diethyl-5-[[(8-nitroisoquinolin-5-yl)amino]methyl]-1H-pyridazin-6-one is CCc1n[nH]c(=O)c(CNc2ccc([N+](=O)[O-])c3cnccc23)c1CC.
What is the InChIKey of 3,4-diethyl-5-[[(8-nitroisoquinolin-5-yl)amino]methyl]-1H-pyridazin-6-one?
The InChIKey is HZMAASHZVYBSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3/c1-3-11-14(18(24)22-21-15(11)4-2)10-20-16-5-6-17(23(25)26)13-9-19-8-7-12(13)16/h5-9,20H,3-4,10H2,1-2H3,(H,22,24).
What are the key properties of 3,4-diethyl-5-[[(8-nitroisoquinolin-5-yl)amino]methyl]-1H-pyridazin-6-one?
3,4-diethyl-5-[[(8-nitroisoquinolin-5-yl)amino]methyl]-1H-pyridazin-6-one has a molecular weight of 353.38 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethyl-5-[[(8-nitroisoquinolin-5-yl)amino]methyl]-1H-pyridazin-6-one is sourced from PubChem (CID 133367444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).