ethyl (4E)-4-cyano-4-[[3,5-dichloro-4-[(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)methyl]phenyl]hydrazinylidene]-3-oxobutanoate

C22H23Cl2N5O4 — CID 172988667

IUPACethyl (4E)-4-cyano-4-[[3,5-dichloro-4-[(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)methyl]phenyl]hydrazinylidene]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)/C(C#N)=N/Nc1cc(Cl)c(Cc2cc(C(C)C)c(=O)n(C)n2)c(Cl)c1
InChIInChI=1S/C22H23Cl2N5O4/c1-5-33-21(31)10-20(30)19(11-25)27-26-13-8-17(23)16(18(24)9-13)7-14-6-15(12(2)3)22(32)29(4)28-14/h6,8-9,12,26H,5,7,10H2,1-4H3/b27-19+
InChIKeyJMFQWUOBWZBYOZ-ZXVVBBHZSA-N
MW492.36 g/mol
LogP3.62
Rot. Bonds9

About ethyl (4E)-4-cyano-4-[[3,5-dichloro-4-[(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)methyl]phenyl]hydrazinylidene]-3-oxobutanoate

ethyl (4E)-4-cyano-4-[[3,5-dichloro-4-[(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)methyl]phenyl]hydrazinylidene]-3-oxobutanoate (PubChem CID 172988667) has the molecular formula C22H23Cl2N5O4 and a molecular weight of 492.36 g/mol. Its IUPAC name is ethyl (4E)-4-cyano-4-[[3,5-dichloro-4-[(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)methyl]phenyl]hydrazinylidene]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl (4E)-4-cyano-4-[[3,5-dichloro-4-[(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)methyl]phenyl]hydrazinylidene]-3-oxobutanoate
PubChem CID172988667
Molecular FormulaC22H23Cl2N5O4
Molecular Weight492.36 g/mol
Exact Mass491.11
IUPAC Nameethyl (4E)-4-cyano-4-[[3,5-dichloro-4-[(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)methyl]phenyl]hydrazinylidene]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)/C(C#N)=N/Nc1cc(Cl)c(Cc2cc(C(C)C)c(=O)n(C)n2)c(Cl)c1
InChIInChI=1S/C22H23Cl2N5O4/c1-5-33-21(31)10-20(30)19(11-25)27-26-13-8-17(23)16(18(24)9-13)7-14-6-15(12(2)3)22(32)29(4)28-14/h6,8-9,12,26H,5,7,10H2,1-4H3/b27-19+
InChIKeyJMFQWUOBWZBYOZ-ZXVVBBHZSA-N
XLogP3.62
TPSA126.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.36
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl (4E)-4-cyano-4-[[3,5-dichloro-4-[(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)methyl]phenyl]hydrazinylidene]-3-oxobutanoate with MolForge

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Related Compounds

ethane;ethyl N-[(2Z)-2-cyano-2-[[3,5-dichloro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]hydrazinylidene]acetyl]carbamate
CID 143395618
2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethyl N-[(2Z)-2-cyano-2-[[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]hydrazinylidene]acetyl]carbamate
CID 172942175
ethyl N-[(2Z)-2-[[3-chloro-5-fluoro-4-[[6-oxo-4-(1,1,1-trideuteriopropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]hydrazinylidene]-2-cyanoacetyl]carbamate
CID 172950597
ethyl N-[(2Z)-2-cyano-2-[[3,5-dimethyl-4-[[5-(4-methylphenyl)sulfonyl-7-propan-2-ylpyrrolo[2,3-b]pyrazin-2-yl]methyl]phenyl]hydrazinylidene]acetyl]carbamate
CID 166698798
2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazinane-6-carbonitrile;ethyl 4-cyano-4-[2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]hydrazinyl]-3-oxobutanoate
CID 158870052
ethyl (2Z)-2-[(3-carbamoyl-4-chlorophenyl)hydrazinylidene]-2-cyanoacetate
CID 5406095
ethyl 2-[5-[2,6-dichloro-4-[2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]phenoxy]-2-oxo-1-pyridinyl]acetate
CID 166060545
5-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)hydrazinyl]benzene-1,3-dicarboxylic acid
CID 6899391
ethyl 2-cyano-2-[(2,4,5-trichlorophenyl)hydrazinylidene]acetate
CID 23275272
ethyl (2Z)-2-cyano-2-[(2,4-dichlorophenyl)hydrazinylidene]acetate
CID 6199683
N-cyclobutyl-2-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-5-methoxypyridine-4-sulfonamide;ethyl (4Z)-4-cyano-4-[[3,5-dichloro-4-[[4-(cyclobutylsulfamoyl)-5-methoxy-2-pyridinyl]oxy]phenyl]hydrazinylidene]-3-oxobutanoate
CID 172957716
ethyl N-[(2E)-2-[[6-chloro-7-[(6-oxo-4-propan-2-yl-1H-pyridazin-3-yl)oxy]-2,3-dihydro-1H-inden-4-yl]hydrazinylidene]-2-cyanoacetyl]carbamate
CID 153374466

Frequently Asked Questions

What is the IUPAC name of ethyl (4E)-4-cyano-4-[[3,5-dichloro-4-[(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)methyl]phenyl]hydrazinylidene]-3-oxobutanoate?
The IUPAC name of ethyl (4E)-4-cyano-4-[[3,5-dichloro-4-[(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)methyl]phenyl]hydrazinylidene]-3-oxobutanoate (CID 172988667) is ethyl (4E)-4-cyano-4-[[3,5-dichloro-4-[(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)methyl]phenyl]hydrazinylidene]-3-oxobutanoate.
What is the SMILES notation for ethyl (4E)-4-cyano-4-[[3,5-dichloro-4-[(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)methyl]phenyl]hydrazinylidene]-3-oxobutanoate?
The canonical SMILES for ethyl (4E)-4-cyano-4-[[3,5-dichloro-4-[(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)methyl]phenyl]hydrazinylidene]-3-oxobutanoate is CCOC(=O)CC(=O)/C(C#N)=N/Nc1cc(Cl)c(Cc2cc(C(C)C)c(=O)n(C)n2)c(Cl)c1.
What is the InChIKey of ethyl (4E)-4-cyano-4-[[3,5-dichloro-4-[(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)methyl]phenyl]hydrazinylidene]-3-oxobutanoate?
The InChIKey is JMFQWUOBWZBYOZ-ZXVVBBHZSA-N. The full InChI is InChI=1S/C22H23Cl2N5O4/c1-5-33-21(31)10-20(30)19(11-25)27-26-13-8-17(23)16(18(24)9-13)7-14-6-15(12(2)3)22(32)29(4)28-14/h6,8-9,12,26H,5,7,10H2,1-4H3/b27-19+.
What are the key properties of ethyl (4E)-4-cyano-4-[[3,5-dichloro-4-[(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)methyl]phenyl]hydrazinylidene]-3-oxobutanoate?
ethyl (4E)-4-cyano-4-[[3,5-dichloro-4-[(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)methyl]phenyl]hydrazinylidene]-3-oxobutanoate has a molecular weight of 492.36 g/mol, XLogP of 3.62, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4E)-4-cyano-4-[[3,5-dichloro-4-[(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)methyl]phenyl]hydrazinylidene]-3-oxobutanoate is sourced from PubChem (CID 172988667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).