4-(4-amino-2,6-dichloro-3,5-dideuteriophenoxy)-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-1-one;4-(4-amino-2,6-dichlorophenoxy)-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-1-one;2-[3,5-dichloro-2,6-dideuterio-4-[(1-oxo-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-4-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethyl N-[(2Z)-2-cyano-2-[[3,5-dichloro-2,6-dideuterio-4-[(1-oxo-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-4-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate

C62H48Cl8N18O13 — CID 172987030

IUPAC4-(4-amino-2,6-dichloro-3,5-dideuteriophenoxy)-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-1-one;4-(4-amino-2,6-dichlorophenoxy)-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-1-one;2-[3,5-dichloro-2,6-dideuterio-4-[(1-oxo-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-4-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethyl N-[(2Z)-2-cyano-2-[[3,5-dichloro-2,6-dideuterio-4-[(1-oxo-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-4-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate
SMILESNc1cc(Cl)c(Oc2n[nH]c(=O)c3c2CCC3)c(Cl)c1.[2H]c1c(Cl)c(Oc2n[nH]c(=O)c3c2CCC3)c(Cl)c([2H])c1-n1nc(C#N)c(=O)[nH]c1=O.[2H]c1c(Cl)c(Oc2n[nH]c(=O)c3c2CCC3)c(Cl)c([2H])c1N/N=C(/C#N)C(=O)NC(=O)OCC.[2H]c1c(N)c([2H])c(Cl)c(Oc2n[nH]c(=O)c3c2CCC3)c1Cl
InChIInChI=1S/C19H16Cl2N6O5.C17H10Cl2N6O4.2C13H11Cl2N3O2/c1-2-31-19(30)23-17(29)14(8-22)25-24-9-6-12(20)15(13(21)7-9)32-18-11-5-3-4-10(11)16(28)26-27-18;18-10-4-7(25-17(28)21-15(27)12(6-20)24-25)5-11(19)13(10)29-16-9-3-1-2-8(9)14(26)22-23-16;2*14-9-4-6(16)5-10(15)11(9)20-13-8-3-1-2-7(8)12(19)17-18-13/h6-7,24H,2-5H2,1H3,(H,26,28)(H,23,29,30);4-5H,1-3H2,(H,22,26)(H,21,27,28);2*4-5H,1-3,16H2,(H,17,19)/b25-14-;;;/i6D,7D;2*4D,5D;
InChIKeyCOVBWFTXPIEZJX-AUSTUXCGSA-N
MW1542.84 g/mol
LogP10.27
Rot. Bonds13

About 4-(4-amino-2,6-dichloro-3,5-dideuteriophenoxy)-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-1-one;4-(4-amino-2,6-dichlorophenoxy)-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-1-one;2-[3,5-dichloro-2,6-dideuterio-4-[(1-oxo-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-4-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethyl N-[(2Z)-2-cyano-2-[[3,5-dichloro-2,6-dideuterio-4-[(1-oxo-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-4-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate

4-(4-amino-2,6-dichloro-3,5-dideuteriophenoxy)-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-1-one;4-(4-amino-2,6-dichlorophenoxy)-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-1-one;2-[3,5-dichloro-2,6-dideuterio-4-[(1-oxo-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-4-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethyl N-[(2Z)-2-cyano-2-[[3,5-dichloro-2,6-dideuterio-4-[(1-oxo-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-4-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate (PubChem CID 172987030) has the molecular formula C62H48Cl8N18O13 and a molecular weight of 1542.84 g/mol. Its IUPAC name is 4-(4-amino-2,6-dichloro-3,5-dideuteriophenoxy)-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-1-one;4-(4-amino-2,6-dichlorophenoxy)-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-1-one;2-[3,5-dichloro-2,6-dideuterio-4-[(1-oxo-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-4-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethyl N-[(2Z)-2-cyano-2-[[3,5-dichloro-2,6-dideuterio-4-[(1-oxo-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-4-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate.

Molecular Properties

Compound Name4-(4-amino-2,6-dichloro-3,5-dideuteriophenoxy)-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-1-one;4-(4-amino-2,6-dichlorophenoxy)-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-1-one;2-[3,5-dichloro-2,6-dideuterio-4-[(1-oxo-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-4-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethyl N-[(2Z)-2-cyano-2-[[3,5-dichloro-2,6-dideuterio-4-[(1-oxo-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-4-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate
PubChem CID172987030
Molecular FormulaC62H48Cl8N18O13
Molecular Weight1542.84 g/mol
Exact Mass1538.15
IUPAC Name4-(4-amino-2,6-dichloro-3,5-dideuteriophenoxy)-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-1-one;4-(4-amino-2,6-dichlorophenoxy)-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-1-one;2-[3,5-dichloro-2,6-dideuterio-4-[(1-oxo-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-4-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethyl N-[(2Z)-2-cyano-2-[[3,5-dichloro-2,6-dideuterio-4-[(1-oxo-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-4-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate
SMILESNc1cc(Cl)c(Oc2n[nH]c(=O)c3c2CCC3)c(Cl)c1.[2H]c1c(Cl)c(Oc2n[nH]c(=O)c3c2CCC3)c(Cl)c([2H])c1-n1nc(C#N)c(=O)[nH]c1=O.[2H]c1c(Cl)c(Oc2n[nH]c(=O)c3c2CCC3)c(Cl)c([2H])c1N/N=C(/C#N)C(=O)NC(=O)OCC.[2H]c1c(N)c([2H])c(Cl)c(Oc2n[nH]c(=O)c3c2CCC3)c1Cl
InChIInChI=1S/C19H16Cl2N6O5.C17H10Cl2N6O4.2C13H11Cl2N3O2/c1-2-31-19(30)23-17(29)14(8-22)25-24-9-6-12(20)15(13(21)7-9)32-18-11-5-3-4-10(11)16(28)26-27-18;18-10-4-7(25-17(28)21-15(27)12(6-20)24-25)5-11(19)13(10)29-16-9-3-1-2-8(9)14(26)22-23-16;2*14-9-4-6(16)5-10(15)11(9)20-13-8-3-1-2-7(8)12(19)17-18-13/h6-7,24H,2-5H2,1H3,(H,26,28)(H,23,29,30);4-5H,1-3H2,(H,22,26)(H,21,27,28);2*4-5H,1-3,16H2,(H,17,19)/b25-14-;;;/i6D,7D;2*4D,5D;
InChIKeyCOVBWFTXPIEZJX-AUSTUXCGSA-N
XLogP10.27
TPSA467.08 Ų
H-Bond Donors9
H-Bond Acceptors25
Rotatable Bonds13
Heavy Atoms101
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001542.84
LogP ≤ 510.27
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-(4-amino-2,6-dichloro-3,5-dideuteriophenoxy)-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-1-one;4-(4-amino-2,6-dichlorophenoxy)-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-1-one;2-[3,5-dichloro-2,6-dideuterio-4-[(1-oxo-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-4-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethyl N-[(2Z)-2-cyano-2-[[3,5-dichloro-2,6-dideuterio-4-[(1-oxo-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-4-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate with MolForge

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Related Compounds

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
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-cyano-2-[[3,5-dichloro-4-[(4-oxo-5-propan-2-yloxy-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate
CID 155363490
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
2-[3,5-dichloro-4-[(5-methoxy-4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 155363981
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-[2-cyano-2-[[3,5-dichloro-4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate
CID 164850608
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
2-[3,5-dichloro-4-[(4-methyl-6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 91005954
ethyl N-[2-[[3-bromo-5-chloro-4-[[5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]hydrazinylidene]-2-cyanoacetyl]carbamate
CID 175746824
6-amino-2-[3,5-dichloro-2-deuterio-4-[(7-methyl-1-oxo-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-4-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione
CID 163293549
ethyl N-[(2E)-2-cyano-2-[[3,5-dichloro-4-[(3-ethyl-2H-indazol-5-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate
CID 156644722

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-2,6-dichloro-3,5-dideuteriophenoxy)-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-1-one;4-(4-amino-2,6-dichlorophenoxy)-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-1-one;2-[3,5-dichloro-2,6-dideuterio-4-[(1-oxo-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-4-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethyl N-[(2Z)-2-cyano-2-[[3,5-dichloro-2,6-dideuterio-4-[(1-oxo-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-4-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate?
The IUPAC name of 4-(4-amino-2,6-dichloro-3,5-dideuteriophenoxy)-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-1-one;4-(4-amino-2,6-dichlorophenoxy)-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-1-one;2-[3,5-dichloro-2,6-dideuterio-4-[(1-oxo-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-4-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethyl N-[(2Z)-2-cyano-2-[[3,5-dichloro-2,6-dideuterio-4-[(1-oxo-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-4-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate (CID 172987030) is 4-(4-amino-2,6-dichloro-3,5-dideuteriophenoxy)-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-1-one;4-(4-amino-2,6-dichlorophenoxy)-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-1-one;2-[3,5-dichloro-2,6-dideuterio-4-[(1-oxo-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-4-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethyl N-[(2Z)-2-cyano-2-[[3,5-dichloro-2,6-dideuterio-4-[(1-oxo-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-4-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate.
What is the SMILES notation for 4-(4-amino-2,6-dichloro-3,5-dideuteriophenoxy)-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-1-one;4-(4-amino-2,6-dichlorophenoxy)-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-1-one;2-[3,5-dichloro-2,6-dideuterio-4-[(1-oxo-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-4-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethyl N-[(2Z)-2-cyano-2-[[3,5-dichloro-2,6-dideuterio-4-[(1-oxo-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-4-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate?
The canonical SMILES for 4-(4-amino-2,6-dichloro-3,5-dideuteriophenoxy)-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-1-one;4-(4-amino-2,6-dichlorophenoxy)-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-1-one;2-[3,5-dichloro-2,6-dideuterio-4-[(1-oxo-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-4-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethyl N-[(2Z)-2-cyano-2-[[3,5-dichloro-2,6-dideuterio-4-[(1-oxo-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-4-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate is Nc1cc(Cl)c(Oc2n[nH]c(=O)c3c2CCC3)c(Cl)c1.[2H]c1c(Cl)c(Oc2n[nH]c(=O)c3c2CCC3)c(Cl)c([2H])c1-n1nc(C#N)c(=O)[nH]c1=O.[2H]c1c(Cl)c(Oc2n[nH]c(=O)c3c2CCC3)c(Cl)c([2H])c1N/N=C(/C#N)C(=O)NC(=O)OCC.[2H]c1c(N)c([2H])c(Cl)c(Oc2n[nH]c(=O)c3c2CCC3)c1Cl.
What is the InChIKey of 4-(4-amino-2,6-dichloro-3,5-dideuteriophenoxy)-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-1-one;4-(4-amino-2,6-dichlorophenoxy)-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-1-one;2-[3,5-dichloro-2,6-dideuterio-4-[(1-oxo-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-4-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethyl N-[(2Z)-2-cyano-2-[[3,5-dichloro-2,6-dideuterio-4-[(1-oxo-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-4-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate?
The InChIKey is COVBWFTXPIEZJX-AUSTUXCGSA-N. The full InChI is InChI=1S/C19H16Cl2N6O5.C17H10Cl2N6O4.2C13H11Cl2N3O2/c1-2-31-19(30)23-17(29)14(8-22)25-24-9-6-12(20)15(13(21)7-9)32-18-11-5-3-4-10(11)16(28)26-27-18;18-10-4-7(25-17(28)21-15(27)12(6-20)24-25)5-11(19)13(10)29-16-9-3-1-2-8(9)14(26)22-23-16;2*14-9-4-6(16)5-10(15)11(9)20-13-8-3-1-2-7(8)12(19)17-18-13/h6-7,24H,2-5H2,1H3,(H,26,28)(H,23,29,30);4-5H,1-3H2,(H,22,26)(H,21,27,28);2*4-5H,1-3,16H2,(H,17,19)/b25-14-;;;/i6D,7D;2*4D,5D;.
What are the key properties of 4-(4-amino-2,6-dichloro-3,5-dideuteriophenoxy)-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-1-one;4-(4-amino-2,6-dichlorophenoxy)-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-1-one;2-[3,5-dichloro-2,6-dideuterio-4-[(1-oxo-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-4-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethyl N-[(2Z)-2-cyano-2-[[3,5-dichloro-2,6-dideuterio-4-[(1-oxo-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-4-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate?
4-(4-amino-2,6-dichloro-3,5-dideuteriophenoxy)-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-1-one;4-(4-amino-2,6-dichlorophenoxy)-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-1-one;2-[3,5-dichloro-2,6-dideuterio-4-[(1-oxo-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-4-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethyl N-[(2Z)-2-cyano-2-[[3,5-dichloro-2,6-dideuterio-4-[(1-oxo-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-4-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate has a molecular weight of 1542.84 g/mol, XLogP of 10.27, 13 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-2,6-dichloro-3,5-dideuteriophenoxy)-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-1-one;4-(4-amino-2,6-dichlorophenoxy)-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-1-one;2-[3,5-dichloro-2,6-dideuterio-4-[(1-oxo-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-4-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethyl N-[(2Z)-2-cyano-2-[[3,5-dichloro-2,6-dideuterio-4-[(1-oxo-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-4-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate is sourced from PubChem (CID 172987030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).