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

C24H23N5O2 — CID 40931931

IUPAC5-cyano-4-methyl-1-(2-methylphenyl)-6-oxo-N-[(4-propan-2-ylphenyl)methylideneamino]pyridazine-3-carboxamide
SMILESCc1ccccc1-n1nc(C(=O)NN=Cc2ccc(C(C)C)cc2)c(C)c(C#N)c1=O
InChIInChI=1S/C24H23N5O2/c1-15(2)19-11-9-18(10-12-19)14-26-27-23(30)22-17(4)20(13-25)24(31)29(28-22)21-8-6-5-7-16(21)3/h5-12,14-15H,1-4H3,(H,27,30)
InChIKeyCMGYHJCOVBHECR-UHFFFAOYSA-N
MW413.48 g/mol
LogP3.61
Rot. Bonds5

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

5-cyano-4-methyl-1-(2-methylphenyl)-6-oxo-N-[(4-propan-2-ylphenyl)methylideneamino]pyridazine-3-carboxamide (PubChem CID 40931931) has the molecular formula C24H23N5O2 and a molecular weight of 413.48 g/mol. Its IUPAC name is 5-cyano-4-methyl-1-(2-methylphenyl)-6-oxo-N-[(4-propan-2-ylphenyl)methylideneamino]pyridazine-3-carboxamide.

Molecular Properties

Compound Name5-cyano-4-methyl-1-(2-methylphenyl)-6-oxo-N-[(4-propan-2-ylphenyl)methylideneamino]pyridazine-3-carboxamide
PubChem CID40931931
Molecular FormulaC24H23N5O2
Molecular Weight413.48 g/mol
Exact Mass413.19
IUPAC Name5-cyano-4-methyl-1-(2-methylphenyl)-6-oxo-N-[(4-propan-2-ylphenyl)methylideneamino]pyridazine-3-carboxamide
SMILESCc1ccccc1-n1nc(C(=O)NN=Cc2ccc(C(C)C)cc2)c(C)c(C#N)c1=O
InChIInChI=1S/C24H23N5O2/c1-15(2)19-11-9-18(10-12-19)14-26-27-23(30)22-17(4)20(13-25)24(31)29(28-22)21-8-6-5-7-16(21)3/h5-12,14-15H,1-4H3,(H,27,30)
InChIKeyCMGYHJCOVBHECR-UHFFFAOYSA-N
XLogP3.61
TPSA100.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 53.61
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-1-(3,4-dimethylphenyl)-4-methyl-6-oxo-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyridazine-3-carboxamide
CID 126064936
5-cyano-N-[(E)-(2,4-dichlorophenyl)methylideneamino]-4-methyl-1-(2-methylphenyl)-6-oxopyridazine-3-carboxamide
CID 126073546
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-methoxyphenyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methyl-6-oxopyridazine-3-carboxamide
CID 126073396
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
5-cyano-N-[(E)-(3,4-dichlorophenyl)methylideneamino]-1-(4-fluorophenyl)-4-methyl-6-oxopyridazine-3-carboxamide
CID 126067225
5-cyano-N-[(E)-(4-fluorophenyl)methylideneamino]-1-(4-methoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxamide
CID 126058810
5-cyano-1-(3,4-dimethylphenyl)-4-methyl-6-oxo-N-[(E)-pyridin-3-ylmethylideneamino]pyridazine-3-carboxamide
CID 126060864
5-cyano-4-methyl-N-[(E)-(2-nitrophenyl)methylideneamino]-6-oxo-1-phenylpyridazine-3-carboxamide
CID 126077875
5-cyano-1-(4-methoxyphenyl)-4-methyl-6-oxo-N-(pyridin-4-ylmethylideneamino)pyridazine-3-carboxamide
CID 1280129
5-cyano-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1-(4-ethylphenyl)-4-methyl-6-oxopyridazine-3-carboxamide
CID 126068454

Frequently Asked Questions

What is the IUPAC name of 5-cyano-4-methyl-1-(2-methylphenyl)-6-oxo-N-[(4-propan-2-ylphenyl)methylideneamino]pyridazine-3-carboxamide?
The IUPAC name of 5-cyano-4-methyl-1-(2-methylphenyl)-6-oxo-N-[(4-propan-2-ylphenyl)methylideneamino]pyridazine-3-carboxamide (CID 40931931) is 5-cyano-4-methyl-1-(2-methylphenyl)-6-oxo-N-[(4-propan-2-ylphenyl)methylideneamino]pyridazine-3-carboxamide.
What is the SMILES notation for 5-cyano-4-methyl-1-(2-methylphenyl)-6-oxo-N-[(4-propan-2-ylphenyl)methylideneamino]pyridazine-3-carboxamide?
The canonical SMILES for 5-cyano-4-methyl-1-(2-methylphenyl)-6-oxo-N-[(4-propan-2-ylphenyl)methylideneamino]pyridazine-3-carboxamide is Cc1ccccc1-n1nc(C(=O)NN=Cc2ccc(C(C)C)cc2)c(C)c(C#N)c1=O.
What is the InChIKey of 5-cyano-4-methyl-1-(2-methylphenyl)-6-oxo-N-[(4-propan-2-ylphenyl)methylideneamino]pyridazine-3-carboxamide?
The InChIKey is CMGYHJCOVBHECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O2/c1-15(2)19-11-9-18(10-12-19)14-26-27-23(30)22-17(4)20(13-25)24(31)29(28-22)21-8-6-5-7-16(21)3/h5-12,14-15H,1-4H3,(H,27,30).
What are the key properties of 5-cyano-4-methyl-1-(2-methylphenyl)-6-oxo-N-[(4-propan-2-ylphenyl)methylideneamino]pyridazine-3-carboxamide?
5-cyano-4-methyl-1-(2-methylphenyl)-6-oxo-N-[(4-propan-2-ylphenyl)methylideneamino]pyridazine-3-carboxamide has a molecular weight of 413.48 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-4-methyl-1-(2-methylphenyl)-6-oxo-N-[(4-propan-2-ylphenyl)methylideneamino]pyridazine-3-carboxamide is sourced from PubChem (CID 40931931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).