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

C22H22N4O4 — CID 46628189

IUPACN-[(4-ethylphenyl)methyl]-N,6-dimethyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
SMILESCCc1ccc(CN(C)C(=O)c2nn(-c3ccccc3[N+](=O)[O-])c(C)cc2=O)cc1
InChIInChI=1S/C22H22N4O4/c1-4-16-9-11-17(12-10-16)14-24(3)22(28)21-20(27)13-15(2)25(23-21)18-7-5-6-8-19(18)26(29)30/h5-13H,4,14H2,1-3H3
InChIKeyKLXZMXZBCXAOHV-UHFFFAOYSA-N
MW406.44 g/mol
LogP3.28
Rot. Bonds6

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

N-[(4-ethylphenyl)methyl]-N,6-dimethyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide (PubChem CID 46628189) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is N-[(4-ethylphenyl)methyl]-N,6-dimethyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-ethylphenyl)methyl]-N,6-dimethyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
PubChem CID46628189
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC NameN-[(4-ethylphenyl)methyl]-N,6-dimethyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
SMILESCCc1ccc(CN(C)C(=O)c2nn(-c3ccccc3[N+](=O)[O-])c(C)cc2=O)cc1
InChIInChI=1S/C22H22N4O4/c1-4-16-9-11-17(12-10-16)14-24(3)22(28)21-20(27)13-15(2)25(23-21)18-7-5-6-8-19(18)26(29)30/h5-13H,4,14H2,1-3H3
InChIKeyKLXZMXZBCXAOHV-UHFFFAOYSA-N
XLogP3.28
TPSA98.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.28
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-[[4-[(dimethylamino)methyl]phenyl]methyl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 8533427
N-cyclohexyl-N-ethyl-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 30399981
N,6-dimethyl-N-(4-methylphenyl)-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 60622001
6-methyl-1-(2-nitrophenyl)-4-oxo-N-propylpyridazine-3-carboxamide
CID 27256280
N-butyl-N-(2-hydroxyethyl)-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 78855799
N-benzyl-N,6-dimethyl-4-oxo-1-phenylpyridazine-3-carboxamide
CID 27666115
N-[4-(dimethylcarbamoyl)phenyl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 34546766
6-methyl-1-(2-nitrophenyl)-4-oxo-N-(2-thiophen-2-ylethyl)pyridazine-3-carboxamide
CID 27770339
6-methyl-N-[2-(methylamino)propyl]-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide;hydrochloride
CID 120831378
N-[1-(2,4-dichlorophenyl)ethyl]-N,6-dimethyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 55581423
N-(furan-2-ylmethyl)-6-methyl-1-(2-nitrophenyl)-4-oxo-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide
CID 55437844
6-methyl-1-(2-nitrophenyl)-4-oxo-N-[4-(pyrazol-1-ylmethyl)phenyl]pyridazine-3-carboxamide
CID 55812359

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylphenyl)methyl]-N,6-dimethyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide?
The IUPAC name of N-[(4-ethylphenyl)methyl]-N,6-dimethyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide (CID 46628189) is N-[(4-ethylphenyl)methyl]-N,6-dimethyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide.
What is the SMILES notation for N-[(4-ethylphenyl)methyl]-N,6-dimethyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide?
The canonical SMILES for N-[(4-ethylphenyl)methyl]-N,6-dimethyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide is CCc1ccc(CN(C)C(=O)c2nn(-c3ccccc3[N+](=O)[O-])c(C)cc2=O)cc1.
What is the InChIKey of N-[(4-ethylphenyl)methyl]-N,6-dimethyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide?
The InChIKey is KLXZMXZBCXAOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-4-16-9-11-17(12-10-16)14-24(3)22(28)21-20(27)13-15(2)25(23-21)18-7-5-6-8-19(18)26(29)30/h5-13H,4,14H2,1-3H3.
What are the key properties of N-[(4-ethylphenyl)methyl]-N,6-dimethyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide?
N-[(4-ethylphenyl)methyl]-N,6-dimethyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide has a molecular weight of 406.44 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylphenyl)methyl]-N,6-dimethyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide is sourced from PubChem (CID 46628189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).