ethyl 6-chloro-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carboxylate;ethyl (2E)-2-[1-(2,4-dichlorophenyl)ethylhydrazinylidene]-2-(3,5-dichloropyrazin-2-yl)acetate;ethyl (2Z)-2-[1-(2,4-dichlorophenyl)ethylhydrazinylidene]-2-(3,5-dichloropyrazin-2-yl)acetate

C48H41Cl11N12O6 — CID 159825810

IUPACethyl 6-chloro-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carboxylate;ethyl (2E)-2-[1-(2,4-dichlorophenyl)ethylhydrazinylidene]-2-(3,5-dichloropyrazin-2-yl)acetate;ethyl (2Z)-2-[1-(2,4-dichlorophenyl)ethylhydrazinylidene]-2-(3,5-dichloropyrazin-2-yl)acetate
SMILESCCOC(=O)/C(=N/NC(C)c1ccc(Cl)cc1Cl)c1ncc(Cl)nc1Cl.CCOC(=O)/C(=N\NC(C)c1ccc(Cl)cc1Cl)c1ncc(Cl)nc1Cl.CCOC(=O)c1nn(C(C)c2ccc(Cl)cc2Cl)c2nc(Cl)cnc12
InChIInChI=1S/2C16H14Cl4N4O2.C16H13Cl3N4O2/c2*1-3-26-16(25)14(13-15(20)22-12(19)7-21-13)24-23-8(2)10-5-4-9(17)6-11(10)18;1-3-25-16(24)14-13-15(21-12(19)7-20-13)23(22-14)8(2)10-5-4-9(17)6-11(10)18/h2*4-8,23H,3H2,1-2H3;4-8H,3H2,1-2H3/b24-14+;24-14-;
InChIKeyNMUWJSVWJHVISA-UZEGCVJZSA-N
MW1271.92 g/mol
LogP13.99
Rot. Bonds16

About ethyl 6-chloro-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carboxylate;ethyl (2E)-2-[1-(2,4-dichlorophenyl)ethylhydrazinylidene]-2-(3,5-dichloropyrazin-2-yl)acetate;ethyl (2Z)-2-[1-(2,4-dichlorophenyl)ethylhydrazinylidene]-2-(3,5-dichloropyrazin-2-yl)acetate

ethyl 6-chloro-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carboxylate;ethyl (2E)-2-[1-(2,4-dichlorophenyl)ethylhydrazinylidene]-2-(3,5-dichloropyrazin-2-yl)acetate;ethyl (2Z)-2-[1-(2,4-dichlorophenyl)ethylhydrazinylidene]-2-(3,5-dichloropyrazin-2-yl)acetate (PubChem CID 159825810) has the molecular formula C48H41Cl11N12O6 and a molecular weight of 1271.92 g/mol. Its IUPAC name is ethyl 6-chloro-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carboxylate;ethyl (2E)-2-[1-(2,4-dichlorophenyl)ethylhydrazinylidene]-2-(3,5-dichloropyrazin-2-yl)acetate;ethyl (2Z)-2-[1-(2,4-dichlorophenyl)ethylhydrazinylidene]-2-(3,5-dichloropyrazin-2-yl)acetate.

Molecular Properties

Compound Nameethyl 6-chloro-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carboxylate;ethyl (2E)-2-[1-(2,4-dichlorophenyl)ethylhydrazinylidene]-2-(3,5-dichloropyrazin-2-yl)acetate;ethyl (2Z)-2-[1-(2,4-dichlorophenyl)ethylhydrazinylidene]-2-(3,5-dichloropyrazin-2-yl)acetate
PubChem CID159825810
Molecular FormulaC48H41Cl11N12O6
Molecular Weight1271.92 g/mol
Exact Mass1265.98
IUPAC Nameethyl 6-chloro-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carboxylate;ethyl (2E)-2-[1-(2,4-dichlorophenyl)ethylhydrazinylidene]-2-(3,5-dichloropyrazin-2-yl)acetate;ethyl (2Z)-2-[1-(2,4-dichlorophenyl)ethylhydrazinylidene]-2-(3,5-dichloropyrazin-2-yl)acetate
SMILESCCOC(=O)/C(=N/NC(C)c1ccc(Cl)cc1Cl)c1ncc(Cl)nc1Cl.CCOC(=O)/C(=N\NC(C)c1ccc(Cl)cc1Cl)c1ncc(Cl)nc1Cl.CCOC(=O)c1nn(C(C)c2ccc(Cl)cc2Cl)c2nc(Cl)cnc12
InChIInChI=1S/2C16H14Cl4N4O2.C16H13Cl3N4O2/c2*1-3-26-16(25)14(13-15(20)22-12(19)7-21-13)24-23-8(2)10-5-4-9(17)6-11(10)18;1-3-25-16(24)14-13-15(21-12(19)7-20-13)23(22-14)8(2)10-5-4-9(17)6-11(10)18/h2*4-8,23H,3H2,1-2H3;4-8H,3H2,1-2H3/b24-14+;24-14-;
InChIKeyNMUWJSVWJHVISA-UZEGCVJZSA-N
XLogP13.99
TPSA222.84 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001271.92
LogP ≤ 513.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 6-chloro-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carboxylate;ethyl (2E)-2-[1-(2,4-dichlorophenyl)ethylhydrazinylidene]-2-(3,5-dichloropyrazin-2-yl)acetate;ethyl (2Z)-2-[1-(2,4-dichlorophenyl)ethylhydrazinylidene]-2-(3,5-dichloropyrazin-2-yl)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carboxylate;ethyl (2E)-2-[1-(2,4-dichlorophenyl)ethylhydrazinylidene]-2-(3,5-dichloropyrazin-2-yl)acetate;ethyl (2Z)-2-[1-(2,4-dichlorophenyl)ethylhydrazinylidene]-2-(3,5-dichloropyrazin-2-yl)acetate?
The IUPAC name of ethyl 6-chloro-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carboxylate;ethyl (2E)-2-[1-(2,4-dichlorophenyl)ethylhydrazinylidene]-2-(3,5-dichloropyrazin-2-yl)acetate;ethyl (2Z)-2-[1-(2,4-dichlorophenyl)ethylhydrazinylidene]-2-(3,5-dichloropyrazin-2-yl)acetate (CID 159825810) is ethyl 6-chloro-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carboxylate;ethyl (2E)-2-[1-(2,4-dichlorophenyl)ethylhydrazinylidene]-2-(3,5-dichloropyrazin-2-yl)acetate;ethyl (2Z)-2-[1-(2,4-dichlorophenyl)ethylhydrazinylidene]-2-(3,5-dichloropyrazin-2-yl)acetate.
What is the SMILES notation for ethyl 6-chloro-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carboxylate;ethyl (2E)-2-[1-(2,4-dichlorophenyl)ethylhydrazinylidene]-2-(3,5-dichloropyrazin-2-yl)acetate;ethyl (2Z)-2-[1-(2,4-dichlorophenyl)ethylhydrazinylidene]-2-(3,5-dichloropyrazin-2-yl)acetate?
The canonical SMILES for ethyl 6-chloro-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carboxylate;ethyl (2E)-2-[1-(2,4-dichlorophenyl)ethylhydrazinylidene]-2-(3,5-dichloropyrazin-2-yl)acetate;ethyl (2Z)-2-[1-(2,4-dichlorophenyl)ethylhydrazinylidene]-2-(3,5-dichloropyrazin-2-yl)acetate is CCOC(=O)/C(=N/NC(C)c1ccc(Cl)cc1Cl)c1ncc(Cl)nc1Cl.CCOC(=O)/C(=N\NC(C)c1ccc(Cl)cc1Cl)c1ncc(Cl)nc1Cl.CCOC(=O)c1nn(C(C)c2ccc(Cl)cc2Cl)c2nc(Cl)cnc12.
What is the InChIKey of ethyl 6-chloro-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carboxylate;ethyl (2E)-2-[1-(2,4-dichlorophenyl)ethylhydrazinylidene]-2-(3,5-dichloropyrazin-2-yl)acetate;ethyl (2Z)-2-[1-(2,4-dichlorophenyl)ethylhydrazinylidene]-2-(3,5-dichloropyrazin-2-yl)acetate?
The InChIKey is NMUWJSVWJHVISA-UZEGCVJZSA-N. The full InChI is InChI=1S/2C16H14Cl4N4O2.C16H13Cl3N4O2/c2*1-3-26-16(25)14(13-15(20)22-12(19)7-21-13)24-23-8(2)10-5-4-9(17)6-11(10)18;1-3-25-16(24)14-13-15(21-12(19)7-20-13)23(22-14)8(2)10-5-4-9(17)6-11(10)18/h2*4-8,23H,3H2,1-2H3;4-8H,3H2,1-2H3/b24-14+;24-14-;.
What are the key properties of ethyl 6-chloro-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carboxylate;ethyl (2E)-2-[1-(2,4-dichlorophenyl)ethylhydrazinylidene]-2-(3,5-dichloropyrazin-2-yl)acetate;ethyl (2Z)-2-[1-(2,4-dichlorophenyl)ethylhydrazinylidene]-2-(3,5-dichloropyrazin-2-yl)acetate?
ethyl 6-chloro-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carboxylate;ethyl (2E)-2-[1-(2,4-dichlorophenyl)ethylhydrazinylidene]-2-(3,5-dichloropyrazin-2-yl)acetate;ethyl (2Z)-2-[1-(2,4-dichlorophenyl)ethylhydrazinylidene]-2-(3,5-dichloropyrazin-2-yl)acetate has a molecular weight of 1271.92 g/mol, XLogP of 13.99, 16 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carboxylate;ethyl (2E)-2-[1-(2,4-dichlorophenyl)ethylhydrazinylidene]-2-(3,5-dichloropyrazin-2-yl)acetate;ethyl (2Z)-2-[1-(2,4-dichlorophenyl)ethylhydrazinylidene]-2-(3,5-dichloropyrazin-2-yl)acetate is sourced from PubChem (CID 159825810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).