ethyl 2-(2,6-dichlorophenyl)-6-ethyl-3-methyl-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate

C17H16Cl2N4O3 — CID 46887237

IUPACethyl 2-(2,6-dichlorophenyl)-6-ethyl-3-methyl-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate
SMILESCCOC(=O)c1nn(CC)c(=O)c2nn(-c3c(Cl)cccc3Cl)c(C)c12
InChIInChI=1S/C17H16Cl2N4O3/c1-4-22-16(24)13-12(14(20-22)17(25)26-5-2)9(3)23(21-13)15-10(18)7-6-8-11(15)19/h6-8H,4-5H2,1-3H3
InChIKeyZJALLMLKMUILFI-UHFFFAOYSA-N
MW395.25 g/mol
LogP3.39
Rot. Bonds4

About ethyl 2-(2,6-dichlorophenyl)-6-ethyl-3-methyl-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate

ethyl 2-(2,6-dichlorophenyl)-6-ethyl-3-methyl-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate (PubChem CID 46887237) has the molecular formula C17H16Cl2N4O3 and a molecular weight of 395.25 g/mol. Its IUPAC name is ethyl 2-(2,6-dichlorophenyl)-6-ethyl-3-methyl-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2,6-dichlorophenyl)-6-ethyl-3-methyl-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate
PubChem CID46887237
Molecular FormulaC17H16Cl2N4O3
Molecular Weight395.25 g/mol
Exact Mass394.06
IUPAC Nameethyl 2-(2,6-dichlorophenyl)-6-ethyl-3-methyl-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate
SMILESCCOC(=O)c1nn(CC)c(=O)c2nn(-c3c(Cl)cccc3Cl)c(C)c12
InChIInChI=1S/C17H16Cl2N4O3/c1-4-22-16(24)13-12(14(20-22)17(25)26-5-2)9(3)23(21-13)15-10(18)7-6-8-11(15)19/h6-8H,4-5H2,1-3H3
InChIKeyZJALLMLKMUILFI-UHFFFAOYSA-N
XLogP3.39
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.25
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,6-dichlorophenyl)-6-ethyl-3-methyl-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate?
The IUPAC name of ethyl 2-(2,6-dichlorophenyl)-6-ethyl-3-methyl-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate (CID 46887237) is ethyl 2-(2,6-dichlorophenyl)-6-ethyl-3-methyl-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate.
What is the SMILES notation for ethyl 2-(2,6-dichlorophenyl)-6-ethyl-3-methyl-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate?
The canonical SMILES for ethyl 2-(2,6-dichlorophenyl)-6-ethyl-3-methyl-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate is CCOC(=O)c1nn(CC)c(=O)c2nn(-c3c(Cl)cccc3Cl)c(C)c12.
What is the InChIKey of ethyl 2-(2,6-dichlorophenyl)-6-ethyl-3-methyl-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate?
The InChIKey is ZJALLMLKMUILFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N4O3/c1-4-22-16(24)13-12(14(20-22)17(25)26-5-2)9(3)23(21-13)15-10(18)7-6-8-11(15)19/h6-8H,4-5H2,1-3H3.
What are the key properties of ethyl 2-(2,6-dichlorophenyl)-6-ethyl-3-methyl-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate?
ethyl 2-(2,6-dichlorophenyl)-6-ethyl-3-methyl-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate has a molecular weight of 395.25 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,6-dichlorophenyl)-6-ethyl-3-methyl-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate is sourced from PubChem (CID 46887237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).