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

C22H18ClN5O4 — CID 137138076

IUPAC1-(4-chlorophenyl)-5-cyano-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-methyl-6-oxopyridazine-3-carboxamide
SMILESCCOc1cc(/C=N/NC(=O)c2nn(-c3ccc(Cl)cc3)c(=O)c(C#N)c2C)ccc1O
InChIInChI=1S/C22H18ClN5O4/c1-3-32-19-10-14(4-9-18(19)29)12-25-26-21(30)20-13(2)17(11-24)22(31)28(27-20)16-7-5-15(23)6-8-16/h4-10,12,29H,3H2,1-2H3,(H,26,30)/b25-12+
InChIKeySKPSAXRKLDGINA-BRJLIKDPSA-N
MW451.87 g/mol
LogP2.93
Rot. Bonds6

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

1-(4-chlorophenyl)-5-cyano-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-methyl-6-oxopyridazine-3-carboxamide (PubChem CID 137138076) has the molecular formula C22H18ClN5O4 and a molecular weight of 451.87 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-cyano-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-methyl-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-cyano-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-methyl-6-oxopyridazine-3-carboxamide
PubChem CID137138076
Molecular FormulaC22H18ClN5O4
Molecular Weight451.87 g/mol
Exact Mass451.10
IUPAC Name1-(4-chlorophenyl)-5-cyano-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-methyl-6-oxopyridazine-3-carboxamide
SMILESCCOc1cc(/C=N/NC(=O)c2nn(-c3ccc(Cl)cc3)c(=O)c(C#N)c2C)ccc1O
InChIInChI=1S/C22H18ClN5O4/c1-3-32-19-10-14(4-9-18(19)29)12-25-26-21(30)20-13(2)17(11-24)22(31)28(27-20)16-7-5-15(23)6-8-16/h4-10,12,29H,3H2,1-2H3,(H,26,30)/b25-12+
InChIKeySKPSAXRKLDGINA-BRJLIKDPSA-N
XLogP2.93
TPSA129.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.87
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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

1-(3-chloro-4-methylphenyl)-5-cyano-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-methyl-6-oxopyridazine-3-carboxamide
CID 135590133
5-cyano-N-[(E)-(3,4-dichlorophenyl)methylideneamino]-1-(4-ethoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxamide
CID 126063677
1-(4-chlorophenyl)-5-cyano-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-4-methyl-6-oxopyridazine-3-carboxamide
CID 126066526
5-cyano-1-(4-ethoxyphenyl)-4-methyl-6-oxo-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyridazine-3-carboxamide
CID 126066173
5-cyano-N-[(E)-(3,4-dichlorophenyl)methylideneamino]-1-(4-fluorophenyl)-4-methyl-6-oxopyridazine-3-carboxamide
CID 126067225
5-cyano-1-(4-methoxyphenyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methyl-6-oxopyridazine-3-carboxamide
CID 126073396
5-cyano-1-(4-ethoxyphenyl)-N-[(E)-(2-ethoxyphenyl)methylideneamino]-4-methyl-6-oxopyridazine-3-carboxamide
CID 126064981
N-[(E)-anthracen-9-ylmethylideneamino]-1-(4-chlorophenyl)-5-cyano-4-methyl-6-oxopyridazine-3-carboxamide
CID 40932509
N-[(E)-(2-chlorophenyl)methylideneamino]-5-cyano-1-(4-ethoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxamide
CID 126067039
4-[(E)-[[5-cyano-4-methyl-1-(4-methylphenyl)-6-oxopyridazine-3-carbonyl]hydrazinylidene]methyl]benzoic acid
CID 126071603
5-cyano-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1-(4-ethylphenyl)-4-methyl-6-oxopyridazine-3-carboxamide
CID 126068454
5-cyano-N-[(E)-(4-fluorophenyl)methylideneamino]-1-(4-methoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxamide
CID 126058810

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-cyano-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-methyl-6-oxopyridazine-3-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-5-cyano-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-methyl-6-oxopyridazine-3-carboxamide (CID 137138076) is 1-(4-chlorophenyl)-5-cyano-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-methyl-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-5-cyano-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-methyl-6-oxopyridazine-3-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-5-cyano-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-methyl-6-oxopyridazine-3-carboxamide is CCOc1cc(/C=N/NC(=O)c2nn(-c3ccc(Cl)cc3)c(=O)c(C#N)c2C)ccc1O.
What is the InChIKey of 1-(4-chlorophenyl)-5-cyano-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-methyl-6-oxopyridazine-3-carboxamide?
The InChIKey is SKPSAXRKLDGINA-BRJLIKDPSA-N. The full InChI is InChI=1S/C22H18ClN5O4/c1-3-32-19-10-14(4-9-18(19)29)12-25-26-21(30)20-13(2)17(11-24)22(31)28(27-20)16-7-5-15(23)6-8-16/h4-10,12,29H,3H2,1-2H3,(H,26,30)/b25-12+.
What are the key properties of 1-(4-chlorophenyl)-5-cyano-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-methyl-6-oxopyridazine-3-carboxamide?
1-(4-chlorophenyl)-5-cyano-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-methyl-6-oxopyridazine-3-carboxamide has a molecular weight of 451.87 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-5-cyano-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-methyl-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 137138076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).