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

C41H39Cl4N11O7 — CID 172988666

IUPAC2-[3,5-dichloro-4-[(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethyl (4E)-4-cyano-4-[[3,5-dichloro-4-[(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)methyl]phenyl]hydrazinylidene]-3-oxobutanoate
SMILESCC(C)c1cc(Cc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)nn(C)c1=O.CCOC(=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.C19H16Cl2N6O3/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;1-9(2)12-4-10(24-26(3)18(12)29)5-13-14(20)6-11(7-15(13)21)27-19(30)23-17(28)16(8-22)25-27/h6,8-9,12,26H,5,7,10H2,1-4H3;4,6-7,9H,5H2,1-3H3,(H,23,28,30)/b27-19+;
InChIKeySYCXNHKMOBZLOP-MHJOWNCHSA-N
MW939.64 g/mol
LogP5.52
Rot. Bonds13

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

2-[3,5-dichloro-4-[(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;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 172988666) has the molecular formula C41H39Cl4N11O7 and a molecular weight of 939.64 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;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 Name2-[3,5-dichloro-4-[(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;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 CID172988666
Molecular FormulaC41H39Cl4N11O7
Molecular Weight939.64 g/mol
Exact Mass937.18
IUPAC Name2-[3,5-dichloro-4-[(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethyl (4E)-4-cyano-4-[[3,5-dichloro-4-[(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)methyl]phenyl]hydrazinylidene]-3-oxobutanoate
SMILESCC(C)c1cc(Cc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)nn(C)c1=O.CCOC(=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.C19H16Cl2N6O3/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;1-9(2)12-4-10(24-26(3)18(12)29)5-13-14(20)6-11(7-15(13)21)27-19(30)23-17(28)16(8-22)25-27/h6,8-9,12,26H,5,7,10H2,1-4H3;4,6-7,9H,5H2,1-3H3,(H,23,28,30)/b27-19+;
InChIKeySYCXNHKMOBZLOP-MHJOWNCHSA-N
XLogP5.52
TPSA252.87 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500939.64
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

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-[(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;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 2-[3,5-dichloro-4-[(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;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 172988666) is 2-[3,5-dichloro-4-[(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;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 2-[3,5-dichloro-4-[(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;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 2-[3,5-dichloro-4-[(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;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 CC(C)c1cc(Cc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)nn(C)c1=O.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 2-[3,5-dichloro-4-[(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;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 SYCXNHKMOBZLOP-MHJOWNCHSA-N. The full InChI is InChI=1S/C22H23Cl2N5O4.C19H16Cl2N6O3/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;1-9(2)12-4-10(24-26(3)18(12)29)5-13-14(20)6-11(7-15(13)21)27-19(30)23-17(28)16(8-22)25-27/h6,8-9,12,26H,5,7,10H2,1-4H3;4,6-7,9H,5H2,1-3H3,(H,23,28,30)/b27-19+;.
What are the key properties of 2-[3,5-dichloro-4-[(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethyl (4E)-4-cyano-4-[[3,5-dichloro-4-[(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)methyl]phenyl]hydrazinylidene]-3-oxobutanoate?
2-[3,5-dichloro-4-[(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;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 939.64 g/mol, XLogP of 5.52, 13 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;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 172988666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).