N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide

C23H21N5O5 — CID 56534566

IUPACN-(2-cyanoethyl)-N-(4-ethoxyphenyl)-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
SMILESCCOc1ccc(N(CCC#N)C(=O)c2nn(-c3ccccc3[N+](=O)[O-])c(C)cc2=O)cc1
InChIInChI=1S/C23H21N5O5/c1-3-33-18-11-9-17(10-12-18)26(14-6-13-24)23(30)22-21(29)15-16(2)27(25-22)19-7-4-5-8-20(19)28(31)32/h4-5,7-12,15H,3,6,14H2,1-2H3
InChIKeyKEQYBKYHGNJGLW-UHFFFAOYSA-N
MW447.45 g/mol
LogP3.41
Rot. Bonds8

About N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide

N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide (PubChem CID 56534566) has the molecular formula C23H21N5O5 and a molecular weight of 447.45 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-(4-ethoxyphenyl)-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
PubChem CID56534566
Molecular FormulaC23H21N5O5
Molecular Weight447.45 g/mol
Exact Mass447.15
IUPAC NameN-(2-cyanoethyl)-N-(4-ethoxyphenyl)-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
SMILESCCOc1ccc(N(CCC#N)C(=O)c2nn(-c3ccccc3[N+](=O)[O-])c(C)cc2=O)cc1
InChIInChI=1S/C23H21N5O5/c1-3-33-18-11-9-17(10-12-18)26(14-6-13-24)23(30)22-21(29)15-16(2)27(25-22)19-7-4-5-8-20(19)28(31)32/h4-5,7-12,15H,3,6,14H2,1-2H3
InChIKeyKEQYBKYHGNJGLW-UHFFFAOYSA-N
XLogP3.41
TPSA131.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-ethoxyphenyl)-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 7678289
N-(4-methoxyphenyl)-6-methyl-1-(2-nitrophenyl)-4-oxo-N-(thiophen-2-ylmethyl)pyridazine-3-carboxamide
CID 112772081
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-cyclohexyl-N-ethyl-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 30399981
N-[(4-ethylphenyl)methyl]-N,6-dimethyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 46628189
N-ethyl-N-[1-(3-methoxyphenyl)ethyl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 55592010
N-(1H-indol-5-yl)-6-methyl-N-(4-methylpentan-2-yl)-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 60617918
6-methyl-N-[2-(methylamino)propyl]-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide;hydrochloride
CID 120831378
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 8533427
N-[1-(2,4-dichlorophenyl)ethyl]-N,6-dimethyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 55581423
N-[4-(dimethylcarbamoyl)phenyl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 34546766

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide?
The IUPAC name of N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide (CID 56534566) is N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide?
The canonical SMILES for N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide is CCOc1ccc(N(CCC#N)C(=O)c2nn(-c3ccccc3[N+](=O)[O-])c(C)cc2=O)cc1.
What is the InChIKey of N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide?
The InChIKey is KEQYBKYHGNJGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O5/c1-3-33-18-11-9-17(10-12-18)26(14-6-13-24)23(30)22-21(29)15-16(2)27(25-22)19-7-4-5-8-20(19)28(31)32/h4-5,7-12,15H,3,6,14H2,1-2H3.
What are the key properties of N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide?
N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide has a molecular weight of 447.45 g/mol, XLogP of 3.41, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide is sourced from PubChem (CID 56534566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).