N-[(E)-(2-chlorophenyl)methylideneamino]-5-cyano-1-(4-ethoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxamide

C22H18ClN5O3 — CID 126067039

IUPACN-[(E)-(2-chlorophenyl)methylideneamino]-5-cyano-1-(4-ethoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxamide
SMILESCCOc1ccc(-n2nc(C(=O)N/N=C/c3ccccc3Cl)c(C)c(C#N)c2=O)cc1
InChIInChI=1S/C22H18ClN5O3/c1-3-31-17-10-8-16(9-11-17)28-22(30)18(12-24)14(2)20(27-28)21(29)26-25-13-15-6-4-5-7-19(15)23/h4-11,13H,3H2,1-2H3,(H,26,29)/b25-13+
InChIKeySAXJASVXPLWKLZ-DHRITJCHSA-N
MW435.87 g/mol
LogP3.23
Rot. Bonds6

About N-[(E)-(2-chlorophenyl)methylideneamino]-5-cyano-1-(4-ethoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxamide

N-[(E)-(2-chlorophenyl)methylideneamino]-5-cyano-1-(4-ethoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxamide (PubChem CID 126067039) has the molecular formula C22H18ClN5O3 and a molecular weight of 435.87 g/mol. Its IUPAC name is N-[(E)-(2-chlorophenyl)methylideneamino]-5-cyano-1-(4-ethoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(2-chlorophenyl)methylideneamino]-5-cyano-1-(4-ethoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxamide
PubChem CID126067039
Molecular FormulaC22H18ClN5O3
Molecular Weight435.87 g/mol
Exact Mass435.11
IUPAC NameN-[(E)-(2-chlorophenyl)methylideneamino]-5-cyano-1-(4-ethoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxamide
SMILESCCOc1ccc(-n2nc(C(=O)N/N=C/c3ccccc3Cl)c(C)c(C#N)c2=O)cc1
InChIInChI=1S/C22H18ClN5O3/c1-3-31-17-10-8-16(9-11-17)28-22(30)18(12-24)14(2)20(27-28)21(29)26-25-13-15-6-4-5-7-19(15)23/h4-11,13H,3H2,1-2H3,(H,26,29)/b25-13+
InChIKeySAXJASVXPLWKLZ-DHRITJCHSA-N
XLogP3.23
TPSA109.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.87
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_D(5)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-cyano-1-(4-ethoxyphenyl)-N-[(E)-(2-ethoxyphenyl)methylideneamino]-4-methyl-6-oxopyridazine-3-carboxamide
CID 126064981
5-cyano-N-[(E)-(3,4-dichlorophenyl)methylideneamino]-1-(4-ethoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxamide
CID 126063677
5-cyano-1-(4-ethoxyphenyl)-4-methyl-6-oxo-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyridazine-3-carboxamide
CID 126066173
5-cyano-1-(4-ethoxyphenyl)-N-(furan-2-ylmethylideneamino)-4-methyl-6-oxopyridazine-3-carboxamide
CID 1278462
5-cyano-1-(4-methoxyphenyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methyl-6-oxopyridazine-3-carboxamide
CID 126073396
1-(4-chlorophenyl)-5-cyano-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-4-methyl-6-oxopyridazine-3-carboxamide
CID 126064863
5-cyano-4-methyl-N-[(E)-(2-nitrophenyl)methylideneamino]-6-oxo-1-phenylpyridazine-3-carboxamide
CID 126077875
1-(4-chlorophenyl)-5-cyano-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-methyl-6-oxopyridazine-3-carboxamide
CID 137138076
5-cyano-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1-(4-methoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxamide
CID 135590131
5-cyano-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1-(4-methoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxamide
CID 135642987
N-[(E)-anthracen-9-ylmethylideneamino]-1-(4-chlorophenyl)-5-cyano-4-methyl-6-oxopyridazine-3-carboxamide
CID 40932509
1-(3-chloro-4-methylphenyl)-5-cyano-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-4-methyl-6-oxopyridazine-3-carboxamide
CID 126065724

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-chlorophenyl)methylideneamino]-5-cyano-1-(4-ethoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxamide?
The IUPAC name of N-[(E)-(2-chlorophenyl)methylideneamino]-5-cyano-1-(4-ethoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxamide (CID 126067039) is N-[(E)-(2-chlorophenyl)methylideneamino]-5-cyano-1-(4-ethoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for N-[(E)-(2-chlorophenyl)methylideneamino]-5-cyano-1-(4-ethoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxamide?
The canonical SMILES for N-[(E)-(2-chlorophenyl)methylideneamino]-5-cyano-1-(4-ethoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxamide is CCOc1ccc(-n2nc(C(=O)N/N=C/c3ccccc3Cl)c(C)c(C#N)c2=O)cc1.
What is the InChIKey of N-[(E)-(2-chlorophenyl)methylideneamino]-5-cyano-1-(4-ethoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxamide?
The InChIKey is SAXJASVXPLWKLZ-DHRITJCHSA-N. The full InChI is InChI=1S/C22H18ClN5O3/c1-3-31-17-10-8-16(9-11-17)28-22(30)18(12-24)14(2)20(27-28)21(29)26-25-13-15-6-4-5-7-19(15)23/h4-11,13H,3H2,1-2H3,(H,26,29)/b25-13+.
What are the key properties of N-[(E)-(2-chlorophenyl)methylideneamino]-5-cyano-1-(4-ethoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxamide?
N-[(E)-(2-chlorophenyl)methylideneamino]-5-cyano-1-(4-ethoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxamide has a molecular weight of 435.87 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-chlorophenyl)methylideneamino]-5-cyano-1-(4-ethoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 126067039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).