2-[[4-[1-(4-methoxyphenyl)-4-methyl-6-oxo-4,5-dihydropyridazin-3-yl]phenyl]hydrazinylidene]propanedinitrile

C21H18N6O2 — CID 169041178

IUPAC2-[[4-[1-(4-methoxyphenyl)-4-methyl-6-oxo-4,5-dihydropyridazin-3-yl]phenyl]hydrazinylidene]propanedinitrile
SMILESCOc1ccc(N2N=C(c3ccc(NN=C(C#N)C#N)cc3)C(C)CC2=O)cc1
InChIInChI=1S/C21H18N6O2/c1-14-11-20(28)27(18-7-9-19(29-2)10-8-18)26-21(14)15-3-5-16(6-4-15)24-25-17(12-22)13-23/h3-10,14,24H,11H2,1-2H3
InChIKeyFZTXOKDSOPILTH-UHFFFAOYSA-N
MW386.42 g/mol
LogP3.29
Rot. Bonds5

About 2-[[4-[1-(4-methoxyphenyl)-4-methyl-6-oxo-4,5-dihydropyridazin-3-yl]phenyl]hydrazinylidene]propanedinitrile

2-[[4-[1-(4-methoxyphenyl)-4-methyl-6-oxo-4,5-dihydropyridazin-3-yl]phenyl]hydrazinylidene]propanedinitrile (PubChem CID 169041178) has the molecular formula C21H18N6O2 and a molecular weight of 386.42 g/mol. Its IUPAC name is 2-[[4-[1-(4-methoxyphenyl)-4-methyl-6-oxo-4,5-dihydropyridazin-3-yl]phenyl]hydrazinylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-[1-(4-methoxyphenyl)-4-methyl-6-oxo-4,5-dihydropyridazin-3-yl]phenyl]hydrazinylidene]propanedinitrile
PubChem CID169041178
Molecular FormulaC21H18N6O2
Molecular Weight386.42 g/mol
Exact Mass386.15
IUPAC Name2-[[4-[1-(4-methoxyphenyl)-4-methyl-6-oxo-4,5-dihydropyridazin-3-yl]phenyl]hydrazinylidene]propanedinitrile
SMILESCOc1ccc(N2N=C(c3ccc(NN=C(C#N)C#N)cc3)C(C)CC2=O)cc1
InChIInChI=1S/C21H18N6O2/c1-14-11-20(28)27(18-7-9-19(29-2)10-8-18)26-21(14)15-3-5-16(6-4-15)24-25-17(12-22)13-23/h3-10,14,24H,11H2,1-2H3
InChIKeyFZTXOKDSOPILTH-UHFFFAOYSA-N
XLogP3.29
TPSA113.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_B(17)', '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

2-[[4-(4-methyl-6-oxo-1-propan-2-yl-4,5-dihydropyridazin-3-yl)phenyl]hydrazinylidene]propanedinitrile
CID 169041187
2-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]hydrazinylidene]propanedinitrile
CID 169337896
2-[[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]hydrazinylidene]propanedinitrile
CID 3033825
2-[[[(4R)-3-[4-[2-(dicyanomethylidene)hydrazinyl]phenyl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]-(methoxymethyl)phosphoryl]amino]-2,3-dimethylbutanoic acid
CID 174885095
2-[[4-[(5R)-5-methyl-3-methylidene-4,5-dihydro-2H-pyridin-6-yl]phenyl]hydrazinylidene]propanedinitrile
CID 157139827
2-[[4-(6-oxo-1-propan-2-yl-4,5-dihydropyridazin-3-yl)phenyl]hydrazinylidene]propanedinitrile
CID 169041182
2-[[3-(4-methoxyphenyl)phenyl]hydrazinylidene]propanedinitrile
CID 169338906
2-amino-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)anilino]-2-oxoethanimidoyl cyanide
CID 72743802
(1E)-1-cyano-N-(4-methoxyphenyl)methanehydrazonoyl chloride
CID 90158450
(1Z)-2-(4-methoxyphenyl)-N-(4-methylanilino)-2-oxoethanimidoyl cyanide
CID 6293273
2-[[4-[4-(trifluoromethoxy)phenyl]phenyl]hydrazinylidene]propanedinitrile
CID 169340911
2-[(4-pyrimidin-2-yloxyphenyl)hydrazinylidene]propanedinitrile
CID 163611067

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[1-(4-methoxyphenyl)-4-methyl-6-oxo-4,5-dihydropyridazin-3-yl]phenyl]hydrazinylidene]propanedinitrile?
The IUPAC name of 2-[[4-[1-(4-methoxyphenyl)-4-methyl-6-oxo-4,5-dihydropyridazin-3-yl]phenyl]hydrazinylidene]propanedinitrile (CID 169041178) is 2-[[4-[1-(4-methoxyphenyl)-4-methyl-6-oxo-4,5-dihydropyridazin-3-yl]phenyl]hydrazinylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-[1-(4-methoxyphenyl)-4-methyl-6-oxo-4,5-dihydropyridazin-3-yl]phenyl]hydrazinylidene]propanedinitrile?
The canonical SMILES for 2-[[4-[1-(4-methoxyphenyl)-4-methyl-6-oxo-4,5-dihydropyridazin-3-yl]phenyl]hydrazinylidene]propanedinitrile is COc1ccc(N2N=C(c3ccc(NN=C(C#N)C#N)cc3)C(C)CC2=O)cc1.
What is the InChIKey of 2-[[4-[1-(4-methoxyphenyl)-4-methyl-6-oxo-4,5-dihydropyridazin-3-yl]phenyl]hydrazinylidene]propanedinitrile?
The InChIKey is FZTXOKDSOPILTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O2/c1-14-11-20(28)27(18-7-9-19(29-2)10-8-18)26-21(14)15-3-5-16(6-4-15)24-25-17(12-22)13-23/h3-10,14,24H,11H2,1-2H3.
What are the key properties of 2-[[4-[1-(4-methoxyphenyl)-4-methyl-6-oxo-4,5-dihydropyridazin-3-yl]phenyl]hydrazinylidene]propanedinitrile?
2-[[4-[1-(4-methoxyphenyl)-4-methyl-6-oxo-4,5-dihydropyridazin-3-yl]phenyl]hydrazinylidene]propanedinitrile has a molecular weight of 386.42 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[1-(4-methoxyphenyl)-4-methyl-6-oxo-4,5-dihydropyridazin-3-yl]phenyl]hydrazinylidene]propanedinitrile is sourced from PubChem (CID 169041178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).