N-[1-(2,4-dichlorophenyl)ethyl]-N,6-dimethyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide

C21H18Cl2N4O4 — CID 55581423

IUPACN-[1-(2,4-dichlorophenyl)ethyl]-N,6-dimethyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
SMILESCc1cc(=O)c(C(=O)N(C)C(C)c2ccc(Cl)cc2Cl)nn1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H18Cl2N4O4/c1-12-10-19(28)20(24-26(12)17-6-4-5-7-18(17)27(30)31)21(29)25(3)13(2)15-9-8-14(22)11-16(15)23/h4-11,13H,1-3H3
InChIKeyIKZYZQNVXNEYBQ-UHFFFAOYSA-N
MW461.31 g/mol
LogP4.59
Rot. Bonds5

About N-[1-(2,4-dichlorophenyl)ethyl]-N,6-dimethyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide

N-[1-(2,4-dichlorophenyl)ethyl]-N,6-dimethyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide (PubChem CID 55581423) has the molecular formula C21H18Cl2N4O4 and a molecular weight of 461.31 g/mol. Its IUPAC name is N-[1-(2,4-dichlorophenyl)ethyl]-N,6-dimethyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[1-(2,4-dichlorophenyl)ethyl]-N,6-dimethyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
PubChem CID55581423
Molecular FormulaC21H18Cl2N4O4
Molecular Weight461.31 g/mol
Exact Mass460.07
IUPAC NameN-[1-(2,4-dichlorophenyl)ethyl]-N,6-dimethyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
SMILESCc1cc(=O)c(C(=O)N(C)C(C)c2ccc(Cl)cc2Cl)nn1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H18Cl2N4O4/c1-12-10-19(28)20(24-26(12)17-6-4-5-7-18(17)27(30)31)21(29)25(3)13(2)15-9-8-14(22)11-16(15)23/h4-11,13H,1-3H3
InChIKeyIKZYZQNVXNEYBQ-UHFFFAOYSA-N
XLogP4.59
TPSA98.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.31
LogP ≤ 54.59
H-Bond Donors ≤ 50
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

N,6-dimethyl-N-(4-methylphenyl)-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 60622001
1-(2-fluorophenyl)-N-[1-(2-hydroxyphenyl)ethyl]-N,6-dimethyl-4-oxopyridazine-3-carboxamide
CID 71847040
N-[1-(3,4-dichlorophenyl)ethyl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 55372886
N-ethyl-N-[1-(3-methoxyphenyl)ethyl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 55592010
N-[(4-ethylphenyl)methyl]-N,6-dimethyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 46628189
6-methyl-N-[2-(methylamino)propyl]-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide;hydrochloride
CID 120831378
N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 55435436
6-methyl-1-(2-nitrophenyl)-4-oxo-N-propylpyridazine-3-carboxamide
CID 27256280
N-cyclohexyl-N-ethyl-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 30399981
N-[4-(dimethylcarbamoyl)phenyl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 34546766
6-methyl-N-[3-(2-methylpropanoylamino)phenyl]-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 55609823
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 8533427

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-dichlorophenyl)ethyl]-N,6-dimethyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide?
The IUPAC name of N-[1-(2,4-dichlorophenyl)ethyl]-N,6-dimethyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide (CID 55581423) is N-[1-(2,4-dichlorophenyl)ethyl]-N,6-dimethyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide.
What is the SMILES notation for N-[1-(2,4-dichlorophenyl)ethyl]-N,6-dimethyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide?
The canonical SMILES for N-[1-(2,4-dichlorophenyl)ethyl]-N,6-dimethyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide is Cc1cc(=O)c(C(=O)N(C)C(C)c2ccc(Cl)cc2Cl)nn1-c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[1-(2,4-dichlorophenyl)ethyl]-N,6-dimethyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide?
The InChIKey is IKZYZQNVXNEYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N4O4/c1-12-10-19(28)20(24-26(12)17-6-4-5-7-18(17)27(30)31)21(29)25(3)13(2)15-9-8-14(22)11-16(15)23/h4-11,13H,1-3H3.
What are the key properties of N-[1-(2,4-dichlorophenyl)ethyl]-N,6-dimethyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide?
N-[1-(2,4-dichlorophenyl)ethyl]-N,6-dimethyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide has a molecular weight of 461.31 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-dichlorophenyl)ethyl]-N,6-dimethyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide is sourced from PubChem (CID 55581423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).