5-cyano-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1-(4-methoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxamide

C25H19N5O4 — CID 135590131

IUPAC5-cyano-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1-(4-methoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxamide
SMILESCOc1ccc(-n2nc(C(=O)N/N=C/c3c(O)ccc4ccccc34)c(C)c(C#N)c2=O)cc1
InChIInChI=1S/C25H19N5O4/c1-15-20(13-26)25(33)30(17-8-10-18(34-2)11-9-17)29-23(15)24(32)28-27-14-21-19-6-4-3-5-16(19)7-12-22(21)31/h3-12,14,31H,1-2H3,(H,28,32)/b27-14+
InChIKeyDPTZPAQANVNKCT-MZJWZYIUSA-N
MW453.46 g/mol
LogP3.04
Rot. Bonds5

About 5-cyano-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1-(4-methoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxamide

5-cyano-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1-(4-methoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxamide (PubChem CID 135590131) has the molecular formula C25H19N5O4 and a molecular weight of 453.46 g/mol. Its IUPAC name is 5-cyano-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1-(4-methoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1-(4-methoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxamide
PubChem CID135590131
Molecular FormulaC25H19N5O4
Molecular Weight453.46 g/mol
Exact Mass453.14
IUPAC Name5-cyano-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1-(4-methoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxamide
SMILESCOc1ccc(-n2nc(C(=O)N/N=C/c3c(O)ccc4ccccc34)c(C)c(C#N)c2=O)cc1
InChIInChI=1S/C25H19N5O4/c1-15-20(13-26)25(33)30(17-8-10-18(34-2)11-9-17)29-23(15)24(32)28-27-14-21-19-6-4-3-5-16(19)7-12-22(21)31/h3-12,14,31H,1-2H3,(H,28,32)/b27-14+
InChIKeyDPTZPAQANVNKCT-MZJWZYIUSA-N
XLogP3.04
TPSA129.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.46
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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

5-cyano-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1-(4-methoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxamide
CID 135642987
5-cyano-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-methyl-1-(3-methylphenyl)-6-oxopyridazine-3-carboxamide
CID 137137801
5-cyano-1-(4-methoxyphenyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methyl-6-oxopyridazine-3-carboxamide
CID 126073396
N-[(E)-anthracen-9-ylmethylideneamino]-5-cyano-1-(4-ethylphenyl)-4-methyl-6-oxopyridazine-3-carboxamide
CID 126068764
N-[(E)-anthracen-9-ylmethylideneamino]-1-(4-chlorophenyl)-5-cyano-4-methyl-6-oxopyridazine-3-carboxamide
CID 40932509
5-cyano-1-(4-methoxyphenyl)-4-methyl-6-oxo-N-(pyridin-4-ylmethylideneamino)pyridazine-3-carboxamide
CID 1280129
5-cyano-N-[(E)-(4-fluorophenyl)methylideneamino]-1-(4-methoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxamide
CID 126058810
5-cyano-N-[(E)-3,4-didehydronaphthalen-1-ylmethylideneamino]-1-(4-methoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxamide
CID 126064633
5-cyano-1-(4-ethoxyphenyl)-N-[(E)-(2-ethoxyphenyl)methylideneamino]-4-methyl-6-oxopyridazine-3-carboxamide
CID 126064981
N-[(E)-(2-chlorophenyl)methylideneamino]-5-cyano-1-(4-ethoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxamide
CID 126067039
5-cyano-1-(3,4-dimethylphenyl)-4-methyl-N-[(E)-naphthalen-1-ylmethylideneamino]-6-oxopyridazine-3-carboxamide
CID 126226679
5-cyano-1-(4-ethoxyphenyl)-N-(furan-2-ylmethylideneamino)-4-methyl-6-oxopyridazine-3-carboxamide
CID 1278462

Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1-(4-methoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxamide?
The IUPAC name of 5-cyano-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1-(4-methoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxamide (CID 135590131) is 5-cyano-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1-(4-methoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for 5-cyano-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1-(4-methoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxamide?
The canonical SMILES for 5-cyano-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1-(4-methoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxamide is COc1ccc(-n2nc(C(=O)N/N=C/c3c(O)ccc4ccccc34)c(C)c(C#N)c2=O)cc1.
What is the InChIKey of 5-cyano-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1-(4-methoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxamide?
The InChIKey is DPTZPAQANVNKCT-MZJWZYIUSA-N. The full InChI is InChI=1S/C25H19N5O4/c1-15-20(13-26)25(33)30(17-8-10-18(34-2)11-9-17)29-23(15)24(32)28-27-14-21-19-6-4-3-5-16(19)7-12-22(21)31/h3-12,14,31H,1-2H3,(H,28,32)/b27-14+.
What are the key properties of 5-cyano-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1-(4-methoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxamide?
5-cyano-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1-(4-methoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxamide has a molecular weight of 453.46 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1-(4-methoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 135590131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).