N-[(E)-anthracen-9-ylmethylideneamino]-1-(4-chlorophenyl)-5-cyano-4-methyl-6-oxopyridazine-3-carboxamide

C28H18ClN5O2 — CID 40932509

IUPACN-[(E)-anthracen-9-ylmethylideneamino]-1-(4-chlorophenyl)-5-cyano-4-methyl-6-oxopyridazine-3-carboxamide
SMILESCc1c(C(=O)N/N=C/c2c3ccccc3cc3ccccc23)nn(-c2ccc(Cl)cc2)c(=O)c1C#N
InChIInChI=1S/C28H18ClN5O2/c1-17-24(15-30)28(36)34(21-12-10-20(29)11-13-21)33-26(17)27(35)32-31-16-25-22-8-4-2-6-18(22)14-19-7-3-5-9-23(19)25/h2-14,16H,1H3,(H,32,35)/b31-16+
InChIKeyDUEMVJRWKRAEOZ-WCMJOSRZSA-N
MW491.94 g/mol
LogP5.14
Rot. Bonds4

About N-[(E)-anthracen-9-ylmethylideneamino]-1-(4-chlorophenyl)-5-cyano-4-methyl-6-oxopyridazine-3-carboxamide

N-[(E)-anthracen-9-ylmethylideneamino]-1-(4-chlorophenyl)-5-cyano-4-methyl-6-oxopyridazine-3-carboxamide (PubChem CID 40932509) has the molecular formula C28H18ClN5O2 and a molecular weight of 491.94 g/mol. Its IUPAC name is N-[(E)-anthracen-9-ylmethylideneamino]-1-(4-chlorophenyl)-5-cyano-4-methyl-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-anthracen-9-ylmethylideneamino]-1-(4-chlorophenyl)-5-cyano-4-methyl-6-oxopyridazine-3-carboxamide
PubChem CID40932509
Molecular FormulaC28H18ClN5O2
Molecular Weight491.94 g/mol
Exact Mass491.11
IUPAC NameN-[(E)-anthracen-9-ylmethylideneamino]-1-(4-chlorophenyl)-5-cyano-4-methyl-6-oxopyridazine-3-carboxamide
SMILESCc1c(C(=O)N/N=C/c2c3ccccc3cc3ccccc23)nn(-c2ccc(Cl)cc2)c(=O)c1C#N
InChIInChI=1S/C28H18ClN5O2/c1-17-24(15-30)28(36)34(21-12-10-20(29)11-13-21)33-26(17)27(35)32-31-16-25-22-8-4-2-6-18(22)14-19-7-3-5-9-23(19)25/h2-14,16H,1H3,(H,32,35)/b31-16+
InChIKeyDUEMVJRWKRAEOZ-WCMJOSRZSA-N
XLogP5.14
TPSA100.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.94
LogP ≤ 55.14
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-anthracen-9-ylmethylideneamino]-5-cyano-1-(4-ethylphenyl)-4-methyl-6-oxopyridazine-3-carboxamide
CID 126068764
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
1-(4-chlorophenyl)-5-cyano-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-4-methyl-6-oxopyridazine-3-carboxamide
CID 126066526
5-cyano-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-methyl-1-(3-methylphenyl)-6-oxopyridazine-3-carboxamide
CID 137137801
5-cyano-1-(3,4-dimethylphenyl)-4-methyl-N-[(E)-naphthalen-1-ylmethylideneamino]-6-oxopyridazine-3-carboxamide
CID 126226679
1-(4-chlorophenyl)-5-cyano-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-4-methyl-6-oxopyridazine-3-carboxamide
CID 126064863
1-(4-chlorophenyl)-5-cyano-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-methyl-6-oxopyridazine-3-carboxamide
CID 137138076
5-cyano-1-(4-methoxyphenyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methyl-6-oxopyridazine-3-carboxamide
CID 126073396
N-[(E)-(2-chlorophenyl)methylideneamino]-5-cyano-1-(4-ethoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxamide
CID 126067039
1-(4-chlorophenyl)-5-cyano-4-methyl-N-[(Z)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]-6-oxopyridazine-3-carboxamide
CID 126073484
5-cyano-N-[(E)-(3,4-dichlorophenyl)methylideneamino]-1-(4-fluorophenyl)-4-methyl-6-oxopyridazine-3-carboxamide
CID 126067225

Frequently Asked Questions

What is the IUPAC name of N-[(E)-anthracen-9-ylmethylideneamino]-1-(4-chlorophenyl)-5-cyano-4-methyl-6-oxopyridazine-3-carboxamide?
The IUPAC name of N-[(E)-anthracen-9-ylmethylideneamino]-1-(4-chlorophenyl)-5-cyano-4-methyl-6-oxopyridazine-3-carboxamide (CID 40932509) is N-[(E)-anthracen-9-ylmethylideneamino]-1-(4-chlorophenyl)-5-cyano-4-methyl-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for N-[(E)-anthracen-9-ylmethylideneamino]-1-(4-chlorophenyl)-5-cyano-4-methyl-6-oxopyridazine-3-carboxamide?
The canonical SMILES for N-[(E)-anthracen-9-ylmethylideneamino]-1-(4-chlorophenyl)-5-cyano-4-methyl-6-oxopyridazine-3-carboxamide is Cc1c(C(=O)N/N=C/c2c3ccccc3cc3ccccc23)nn(-c2ccc(Cl)cc2)c(=O)c1C#N.
What is the InChIKey of N-[(E)-anthracen-9-ylmethylideneamino]-1-(4-chlorophenyl)-5-cyano-4-methyl-6-oxopyridazine-3-carboxamide?
The InChIKey is DUEMVJRWKRAEOZ-WCMJOSRZSA-N. The full InChI is InChI=1S/C28H18ClN5O2/c1-17-24(15-30)28(36)34(21-12-10-20(29)11-13-21)33-26(17)27(35)32-31-16-25-22-8-4-2-6-18(22)14-19-7-3-5-9-23(19)25/h2-14,16H,1H3,(H,32,35)/b31-16+.
What are the key properties of N-[(E)-anthracen-9-ylmethylideneamino]-1-(4-chlorophenyl)-5-cyano-4-methyl-6-oxopyridazine-3-carboxamide?
N-[(E)-anthracen-9-ylmethylideneamino]-1-(4-chlorophenyl)-5-cyano-4-methyl-6-oxopyridazine-3-carboxamide has a molecular weight of 491.94 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-anthracen-9-ylmethylideneamino]-1-(4-chlorophenyl)-5-cyano-4-methyl-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 40932509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).