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 (4Z)-4-cyano-4-[[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]hydrazinylidene]-3-oxobutanoate

C39H35Cl4N11O7 — CID 172985137

IUPAC2-[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 (4Z)-4-cyano-4-[[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]hydrazinylidene]-3-oxobutanoate
SMILESCC(C)c1cc(Cc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O.CCOC(=O)CC(=O)/C(C#N)=N\Nc1cc(Cl)c(Cc2cc(C(C)C)c(=O)[nH]n2)c(Cl)c1
InChIInChI=1S/C21H21Cl2N5O4.C18H14Cl2N6O3/c1-4-32-20(30)9-19(29)18(10-24)27-25-13-7-16(22)15(17(23)8-13)6-12-5-14(11(2)3)21(31)28-26-12;1-8(2)11-3-9(23-24-16(11)27)4-12-13(19)5-10(6-14(12)20)26-18(29)22-17(28)15(7-21)25-26/h5,7-8,11,25H,4,6,9H2,1-3H3,(H,28,31);3,5-6,8H,4H2,1-2H3,(H,24,27)(H,22,28,29)/b27-18-;
InChIKeyXMXCUKMCGSEGMU-WOWWZAAFSA-N
MW911.59 g/mol
LogP5.50
Rot. Bonds13

About 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 (4Z)-4-cyano-4-[[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]hydrazinylidene]-3-oxobutanoate

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 (4Z)-4-cyano-4-[[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]hydrazinylidene]-3-oxobutanoate (PubChem CID 172985137) has the molecular formula C39H35Cl4N11O7 and a molecular weight of 911.59 g/mol. Its IUPAC name is 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 (4Z)-4-cyano-4-[[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]hydrazinylidene]-3-oxobutanoate.

Molecular Properties

Compound Name2-[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 (4Z)-4-cyano-4-[[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]hydrazinylidene]-3-oxobutanoate
PubChem CID172985137
Molecular FormulaC39H35Cl4N11O7
Molecular Weight911.59 g/mol
Exact Mass909.15
IUPAC Name2-[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 (4Z)-4-cyano-4-[[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]hydrazinylidene]-3-oxobutanoate
SMILESCC(C)c1cc(Cc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O.CCOC(=O)CC(=O)/C(C#N)=N\Nc1cc(Cl)c(Cc2cc(C(C)C)c(=O)[nH]n2)c(Cl)c1
InChIInChI=1S/C21H21Cl2N5O4.C18H14Cl2N6O3/c1-4-32-20(30)9-19(29)18(10-24)27-25-13-7-16(22)15(17(23)8-13)6-12-5-14(11(2)3)21(31)28-26-12;1-8(2)11-3-9(23-24-16(11)27)4-12-13(19)5-10(6-14(12)20)26-18(29)22-17(28)15(7-21)25-26/h5,7-8,11,25H,4,6,9H2,1-3H3,(H,28,31);3,5-6,8H,4H2,1-2H3,(H,24,27)(H,22,28,29)/b27-18-;
InChIKeyXMXCUKMCGSEGMU-WOWWZAAFSA-N
XLogP5.50
TPSA274.59 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500911.59
LogP ≤ 55.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

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'}

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Frequently Asked Questions

What is the IUPAC name of 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 (4Z)-4-cyano-4-[[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]hydrazinylidene]-3-oxobutanoate?
The IUPAC name of 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 (4Z)-4-cyano-4-[[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]hydrazinylidene]-3-oxobutanoate (CID 172985137) is 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 (4Z)-4-cyano-4-[[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]hydrazinylidene]-3-oxobutanoate.
What is the SMILES notation for 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 (4Z)-4-cyano-4-[[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]hydrazinylidene]-3-oxobutanoate?
The canonical SMILES for 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 (4Z)-4-cyano-4-[[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]hydrazinylidene]-3-oxobutanoate is CC(C)c1cc(Cc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O.CCOC(=O)CC(=O)/C(C#N)=N\Nc1cc(Cl)c(Cc2cc(C(C)C)c(=O)[nH]n2)c(Cl)c1.
What is the InChIKey of 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 (4Z)-4-cyano-4-[[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]hydrazinylidene]-3-oxobutanoate?
The InChIKey is XMXCUKMCGSEGMU-WOWWZAAFSA-N. The full InChI is InChI=1S/C21H21Cl2N5O4.C18H14Cl2N6O3/c1-4-32-20(30)9-19(29)18(10-24)27-25-13-7-16(22)15(17(23)8-13)6-12-5-14(11(2)3)21(31)28-26-12;1-8(2)11-3-9(23-24-16(11)27)4-12-13(19)5-10(6-14(12)20)26-18(29)22-17(28)15(7-21)25-26/h5,7-8,11,25H,4,6,9H2,1-3H3,(H,28,31);3,5-6,8H,4H2,1-2H3,(H,24,27)(H,22,28,29)/b27-18-;.
What are the key properties of 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 (4Z)-4-cyano-4-[[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]hydrazinylidene]-3-oxobutanoate?
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 (4Z)-4-cyano-4-[[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]hydrazinylidene]-3-oxobutanoate has a molecular weight of 911.59 g/mol, XLogP of 5.50, 13 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 (4Z)-4-cyano-4-[[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]hydrazinylidene]-3-oxobutanoate is sourced from PubChem (CID 172985137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).