5-cyano-1-(3,4-dimethylphenyl)-4-methyl-6-oxo-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyridazine-3-carboxamide

C25H25N5O2 — CID 126064936

IUPAC5-cyano-1-(3,4-dimethylphenyl)-4-methyl-6-oxo-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyridazine-3-carboxamide
SMILESCc1ccc(-n2nc(C(=O)N/N=C/c3ccc(C(C)C)cc3)c(C)c(C#N)c2=O)cc1C
InChIInChI=1S/C25H25N5O2/c1-15(2)20-9-7-19(8-10-20)14-27-28-24(31)23-18(5)22(13-26)25(32)30(29-23)21-11-6-16(3)17(4)12-21/h6-12,14-15H,1-5H3,(H,28,31)/b27-14+
InChIKeyYHPJUKJGZYNLSN-MZJWZYIUSA-N
MW427.51 g/mol
LogP3.92
Rot. Bonds5

About 5-cyano-1-(3,4-dimethylphenyl)-4-methyl-6-oxo-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyridazine-3-carboxamide

5-cyano-1-(3,4-dimethylphenyl)-4-methyl-6-oxo-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyridazine-3-carboxamide (PubChem CID 126064936) has the molecular formula C25H25N5O2 and a molecular weight of 427.51 g/mol. Its IUPAC name is 5-cyano-1-(3,4-dimethylphenyl)-4-methyl-6-oxo-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyridazine-3-carboxamide.

Molecular Properties

Compound Name5-cyano-1-(3,4-dimethylphenyl)-4-methyl-6-oxo-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyridazine-3-carboxamide
PubChem CID126064936
Molecular FormulaC25H25N5O2
Molecular Weight427.51 g/mol
Exact Mass427.20
IUPAC Name5-cyano-1-(3,4-dimethylphenyl)-4-methyl-6-oxo-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyridazine-3-carboxamide
SMILESCc1ccc(-n2nc(C(=O)N/N=C/c3ccc(C(C)C)cc3)c(C)c(C#N)c2=O)cc1C
InChIInChI=1S/C25H25N5O2/c1-15(2)20-9-7-19(8-10-20)14-27-28-24(31)23-18(5)22(13-26)25(32)30(29-23)21-11-6-16(3)17(4)12-21/h6-12,14-15H,1-5H3,(H,28,31)/b27-14+
InChIKeyYHPJUKJGZYNLSN-MZJWZYIUSA-N
XLogP3.92
TPSA100.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-4-methyl-1-(2-methylphenyl)-6-oxo-N-[(4-propan-2-ylphenyl)methylideneamino]pyridazine-3-carboxamide
CID 40931931
5-cyano-1-(4-ethoxyphenyl)-4-methyl-6-oxo-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyridazine-3-carboxamide
CID 126066173
5-cyano-1-(3,4-dimethylphenyl)-4-methyl-6-oxo-N-[(E)-pyridin-3-ylmethylideneamino]pyridazine-3-carboxamide
CID 126060864
5-cyano-1-(3,4-dimethylphenyl)-4-methyl-N-[(E)-naphthalen-1-ylmethylideneamino]-6-oxopyridazine-3-carboxamide
CID 126226679
5-cyano-1-(4-methoxyphenyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methyl-6-oxopyridazine-3-carboxamide
CID 126073396
5-cyano-N-[(E)-(3,4-dichlorophenyl)methylideneamino]-1-(4-fluorophenyl)-4-methyl-6-oxopyridazine-3-carboxamide
CID 126067225
4-[(E)-[[5-cyano-4-methyl-1-(4-methylphenyl)-6-oxopyridazine-3-carbonyl]hydrazinylidene]methyl]benzoic acid
CID 126071603
1-(4-chlorophenyl)-5-cyano-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-4-methyl-6-oxopyridazine-3-carboxamide
CID 126066526
1-(3-chloro-4-methylphenyl)-5-cyano-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-methyl-6-oxopyridazine-3-carboxamide
CID 135590133
1-(3-chloro-4-methylphenyl)-5-cyano-4-methyl-6-oxo-N-[(Z)-pyridin-2-ylmethylideneamino]pyridazine-3-carboxamide
CID 126066753
5-cyano-N-[(E)-(4-fluorophenyl)methylideneamino]-1-(4-methoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxamide
CID 126058810
5-cyano-N-[(E)-(3,4-dichlorophenyl)methylideneamino]-1-(4-ethoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxamide
CID 126063677

Frequently Asked Questions

What is the IUPAC name of 5-cyano-1-(3,4-dimethylphenyl)-4-methyl-6-oxo-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyridazine-3-carboxamide?
The IUPAC name of 5-cyano-1-(3,4-dimethylphenyl)-4-methyl-6-oxo-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyridazine-3-carboxamide (CID 126064936) is 5-cyano-1-(3,4-dimethylphenyl)-4-methyl-6-oxo-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyridazine-3-carboxamide.
What is the SMILES notation for 5-cyano-1-(3,4-dimethylphenyl)-4-methyl-6-oxo-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyridazine-3-carboxamide?
The canonical SMILES for 5-cyano-1-(3,4-dimethylphenyl)-4-methyl-6-oxo-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyridazine-3-carboxamide is Cc1ccc(-n2nc(C(=O)N/N=C/c3ccc(C(C)C)cc3)c(C)c(C#N)c2=O)cc1C.
What is the InChIKey of 5-cyano-1-(3,4-dimethylphenyl)-4-methyl-6-oxo-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyridazine-3-carboxamide?
The InChIKey is YHPJUKJGZYNLSN-MZJWZYIUSA-N. The full InChI is InChI=1S/C25H25N5O2/c1-15(2)20-9-7-19(8-10-20)14-27-28-24(31)23-18(5)22(13-26)25(32)30(29-23)21-11-6-16(3)17(4)12-21/h6-12,14-15H,1-5H3,(H,28,31)/b27-14+.
What are the key properties of 5-cyano-1-(3,4-dimethylphenyl)-4-methyl-6-oxo-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyridazine-3-carboxamide?
5-cyano-1-(3,4-dimethylphenyl)-4-methyl-6-oxo-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyridazine-3-carboxamide has a molecular weight of 427.51 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-1-(3,4-dimethylphenyl)-4-methyl-6-oxo-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyridazine-3-carboxamide is sourced from PubChem (CID 126064936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).