2-[3,5-dichloro-2,6-dideuterio-4-[(4-methyl-6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethyl N-[(2E)-2-cyano-2-[[3,5-dichloro-2,6-dideuterio-4-[(4-methyl-6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate

C38H34Cl4N12O9 — CID 172929227

IUPAC2-[3,5-dichloro-2,6-dideuterio-4-[(4-methyl-6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethyl N-[(2E)-2-cyano-2-[[3,5-dichloro-2,6-dideuterio-4-[(4-methyl-6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate
SMILES[2H]c1c(Cl)c(Oc2n[nH]c(=O)c(C(C)C)c2C)c(Cl)c([2H])c1-n1nc(C#N)c(=O)[nH]c1=O.[2H]c1c(Cl)c(Oc2n[nH]c(=O)c(C(C)C)c2C)c(Cl)c([2H])c1N/N=C(\C#N)C(=O)NC(=O)OCC
InChIInChI=1S/C20H20Cl2N6O5.C18H14Cl2N6O4/c1-5-32-20(31)24-17(29)14(8-23)26-25-11-6-12(21)16(13(22)7-11)33-19-10(4)15(9(2)3)18(30)27-28-19;1-7(2)13-8(3)17(24-23-16(13)28)30-14-10(19)4-9(5-11(14)20)26-18(29)22-15(27)12(6-21)25-26/h6-7,9,25H,5H2,1-4H3,(H,27,30)(H,24,29,31);4-5,7H,1-3H3,(H,23,28)(H,22,27,29)/b26-14+;/i6D,7D;4D,5D
InChIKeyIRYAABCQHJKPMW-OORJOARYSA-N
MW948.60 g/mol
LogP6.27
Rot. Bonds11

About 2-[3,5-dichloro-2,6-dideuterio-4-[(4-methyl-6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethyl N-[(2E)-2-cyano-2-[[3,5-dichloro-2,6-dideuterio-4-[(4-methyl-6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate

2-[3,5-dichloro-2,6-dideuterio-4-[(4-methyl-6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethyl N-[(2E)-2-cyano-2-[[3,5-dichloro-2,6-dideuterio-4-[(4-methyl-6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate (PubChem CID 172929227) has the molecular formula C38H34Cl4N12O9 and a molecular weight of 948.60 g/mol. Its IUPAC name is 2-[3,5-dichloro-2,6-dideuterio-4-[(4-methyl-6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethyl N-[(2E)-2-cyano-2-[[3,5-dichloro-2,6-dideuterio-4-[(4-methyl-6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate.

Molecular Properties

Compound Name2-[3,5-dichloro-2,6-dideuterio-4-[(4-methyl-6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethyl N-[(2E)-2-cyano-2-[[3,5-dichloro-2,6-dideuterio-4-[(4-methyl-6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate
PubChem CID172929227
Molecular FormulaC38H34Cl4N12O9
Molecular Weight948.60 g/mol
Exact Mass946.16
IUPAC Name2-[3,5-dichloro-2,6-dideuterio-4-[(4-methyl-6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethyl N-[(2E)-2-cyano-2-[[3,5-dichloro-2,6-dideuterio-4-[(4-methyl-6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate
SMILES[2H]c1c(Cl)c(Oc2n[nH]c(=O)c(C(C)C)c2C)c(Cl)c([2H])c1-n1nc(C#N)c(=O)[nH]c1=O.[2H]c1c(Cl)c(Oc2n[nH]c(=O)c(C(C)C)c2C)c(Cl)c([2H])c1N/N=C(\C#N)C(=O)NC(=O)OCC
InChIInChI=1S/C20H20Cl2N6O5.C18H14Cl2N6O4/c1-5-32-20(31)24-17(29)14(8-23)26-25-11-6-12(21)16(13(22)7-11)33-19-10(4)15(9(2)3)18(30)27-28-19;1-7(2)13-8(3)17(24-23-16(13)28)30-14-10(19)4-9(5-11(14)20)26-18(29)22-15(27)12(6-21)25-26/h6-7,9,25H,5H2,1-4H3,(H,27,30)(H,24,29,31);4-5,7H,1-3H3,(H,23,28)(H,22,27,29)/b26-14+;/i6D,7D;4D,5D
InChIKeyIRYAABCQHJKPMW-OORJOARYSA-N
XLogP6.27
TPSA305.08 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500948.60
LogP ≤ 56.27
H-Bond Donors ≤ 55
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'}

Analyze 2-[3,5-dichloro-2,6-dideuterio-4-[(4-methyl-6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethyl N-[(2E)-2-cyano-2-[[3,5-dichloro-2,6-dideuterio-4-[(4-methyl-6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-2,6-dideuterio-4-[(4-methyl-6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethyl N-[(2E)-2-cyano-2-[[3,5-dichloro-2,6-dideuterio-4-[(4-methyl-6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate?
The IUPAC name of 2-[3,5-dichloro-2,6-dideuterio-4-[(4-methyl-6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethyl N-[(2E)-2-cyano-2-[[3,5-dichloro-2,6-dideuterio-4-[(4-methyl-6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate (CID 172929227) is 2-[3,5-dichloro-2,6-dideuterio-4-[(4-methyl-6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethyl N-[(2E)-2-cyano-2-[[3,5-dichloro-2,6-dideuterio-4-[(4-methyl-6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate.
What is the SMILES notation for 2-[3,5-dichloro-2,6-dideuterio-4-[(4-methyl-6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethyl N-[(2E)-2-cyano-2-[[3,5-dichloro-2,6-dideuterio-4-[(4-methyl-6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate?
The canonical SMILES for 2-[3,5-dichloro-2,6-dideuterio-4-[(4-methyl-6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethyl N-[(2E)-2-cyano-2-[[3,5-dichloro-2,6-dideuterio-4-[(4-methyl-6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate is [2H]c1c(Cl)c(Oc2n[nH]c(=O)c(C(C)C)c2C)c(Cl)c([2H])c1-n1nc(C#N)c(=O)[nH]c1=O.[2H]c1c(Cl)c(Oc2n[nH]c(=O)c(C(C)C)c2C)c(Cl)c([2H])c1N/N=C(\C#N)C(=O)NC(=O)OCC.
What is the InChIKey of 2-[3,5-dichloro-2,6-dideuterio-4-[(4-methyl-6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethyl N-[(2E)-2-cyano-2-[[3,5-dichloro-2,6-dideuterio-4-[(4-methyl-6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate?
The InChIKey is IRYAABCQHJKPMW-OORJOARYSA-N. The full InChI is InChI=1S/C20H20Cl2N6O5.C18H14Cl2N6O4/c1-5-32-20(31)24-17(29)14(8-23)26-25-11-6-12(21)16(13(22)7-11)33-19-10(4)15(9(2)3)18(30)27-28-19;1-7(2)13-8(3)17(24-23-16(13)28)30-14-10(19)4-9(5-11(14)20)26-18(29)22-15(27)12(6-21)25-26/h6-7,9,25H,5H2,1-4H3,(H,27,30)(H,24,29,31);4-5,7H,1-3H3,(H,23,28)(H,22,27,29)/b26-14+;/i6D,7D;4D,5D.
What are the key properties of 2-[3,5-dichloro-2,6-dideuterio-4-[(4-methyl-6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethyl N-[(2E)-2-cyano-2-[[3,5-dichloro-2,6-dideuterio-4-[(4-methyl-6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate?
2-[3,5-dichloro-2,6-dideuterio-4-[(4-methyl-6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethyl N-[(2E)-2-cyano-2-[[3,5-dichloro-2,6-dideuterio-4-[(4-methyl-6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate has a molecular weight of 948.60 g/mol, XLogP of 6.27, 11 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-2,6-dideuterio-4-[(4-methyl-6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethyl N-[(2E)-2-cyano-2-[[3,5-dichloro-2,6-dideuterio-4-[(4-methyl-6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate is sourced from PubChem (CID 172929227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).