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

C40H38Cl4N12O7 — CID 172939019

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 N-[(2E)-2-cyano-2-[[3,5-dichloro-4-[(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)methyl]phenyl]hydrazinylidene]acetyl]carbamate
SMILESCC(C)c1cc(Cc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)nn(C)c1=O.CCOC(=O)NC(=O)/C(C#N)=N/Nc1cc(Cl)c(Cc2cc(C(C)C)c(=O)n(C)n2)c(Cl)c1
InChIInChI=1S/C21H22Cl2N6O4.C19H16Cl2N6O3/c1-5-33-21(32)25-19(30)18(10-24)27-26-12-8-16(22)15(17(23)9-12)7-13-6-14(11(2)3)20(31)29(4)28-13;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/h6,8-9,11,26H,5,7H2,1-4H3,(H,25,30,32);4,6-7,9H,5H2,1-3H3,(H,23,28,30)/b27-18+;
InChIKeyUWOHLOBAWMPAGB-ZEJCXCISSA-N
MW940.63 g/mol
LogP5.27
Rot. Bonds11

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

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 N-[(2E)-2-cyano-2-[[3,5-dichloro-4-[(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)methyl]phenyl]hydrazinylidene]acetyl]carbamate (PubChem CID 172939019) has the molecular formula C40H38Cl4N12O7 and a molecular weight of 940.63 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 N-[(2E)-2-cyano-2-[[3,5-dichloro-4-[(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)methyl]phenyl]hydrazinylidene]acetyl]carbamate.

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 N-[(2E)-2-cyano-2-[[3,5-dichloro-4-[(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)methyl]phenyl]hydrazinylidene]acetyl]carbamate
PubChem CID172939019
Molecular FormulaC40H38Cl4N12O7
Molecular Weight940.63 g/mol
Exact Mass938.17
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 N-[(2E)-2-cyano-2-[[3,5-dichloro-4-[(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)methyl]phenyl]hydrazinylidene]acetyl]carbamate
SMILESCC(C)c1cc(Cc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)nn(C)c1=O.CCOC(=O)NC(=O)/C(C#N)=N/Nc1cc(Cl)c(Cc2cc(C(C)C)c(=O)n(C)n2)c(Cl)c1
InChIInChI=1S/C21H22Cl2N6O4.C19H16Cl2N6O3/c1-5-33-21(32)25-19(30)18(10-24)27-26-12-8-16(22)15(17(23)9-12)7-13-6-14(11(2)3)20(31)29(4)28-13;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/h6,8-9,11,26H,5,7H2,1-4H3,(H,25,30,32);4,6-7,9H,5H2,1-3H3,(H,23,28,30)/b27-18+;
InChIKeyUWOHLOBAWMPAGB-ZEJCXCISSA-N
XLogP5.27
TPSA264.90 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500940.63
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', '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 N-[(2E)-2-cyano-2-[[3,5-dichloro-4-[(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)methyl]phenyl]hydrazinylidene]acetyl]carbamate?
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 N-[(2E)-2-cyano-2-[[3,5-dichloro-4-[(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)methyl]phenyl]hydrazinylidene]acetyl]carbamate (CID 172939019) 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 N-[(2E)-2-cyano-2-[[3,5-dichloro-4-[(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)methyl]phenyl]hydrazinylidene]acetyl]carbamate.
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 N-[(2E)-2-cyano-2-[[3,5-dichloro-4-[(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)methyl]phenyl]hydrazinylidene]acetyl]carbamate?
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 N-[(2E)-2-cyano-2-[[3,5-dichloro-4-[(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)methyl]phenyl]hydrazinylidene]acetyl]carbamate is CC(C)c1cc(Cc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)nn(C)c1=O.CCOC(=O)NC(=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 N-[(2E)-2-cyano-2-[[3,5-dichloro-4-[(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)methyl]phenyl]hydrazinylidene]acetyl]carbamate?
The InChIKey is UWOHLOBAWMPAGB-ZEJCXCISSA-N. The full InChI is InChI=1S/C21H22Cl2N6O4.C19H16Cl2N6O3/c1-5-33-21(32)25-19(30)18(10-24)27-26-12-8-16(22)15(17(23)9-12)7-13-6-14(11(2)3)20(31)29(4)28-13;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/h6,8-9,11,26H,5,7H2,1-4H3,(H,25,30,32);4,6-7,9H,5H2,1-3H3,(H,23,28,30)/b27-18+;.
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 N-[(2E)-2-cyano-2-[[3,5-dichloro-4-[(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)methyl]phenyl]hydrazinylidene]acetyl]carbamate?
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 N-[(2E)-2-cyano-2-[[3,5-dichloro-4-[(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)methyl]phenyl]hydrazinylidene]acetyl]carbamate has a molecular weight of 940.63 g/mol, XLogP of 5.27, 11 rotatable bonds, 3 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 N-[(2E)-2-cyano-2-[[3,5-dichloro-4-[(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)methyl]phenyl]hydrazinylidene]acetyl]carbamate is sourced from PubChem (CID 172939019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).