6-(4-ethoxyphenyl)-3-ethylsulfanyl-4-(5-ethylsulfanyl-3-methyl-1-phenylpyrazol-4-yl)pyridazine

C26H28N4OS2 — CID 15064231

IUPAC6-(4-ethoxyphenyl)-3-ethylsulfanyl-4-(5-ethylsulfanyl-3-methyl-1-phenylpyrazol-4-yl)pyridazine
SMILESCCOc1ccc(-c2cc(-c3c(C)nn(-c4ccccc4)c3SCC)c(SCC)nn2)cc1
InChIInChI=1S/C26H28N4OS2/c1-5-31-21-15-13-19(14-16-21)23-17-22(25(28-27-23)32-6-2)24-18(4)29-30(26(24)33-7-3)20-11-9-8-10-12-20/h8-17H,5-7H2,1-4H3
InChIKeyDBBSOXDFKMJNGS-UHFFFAOYSA-N
MW476.67 g/mol
LogP6.93
Rot. Bonds9

About 6-(4-ethoxyphenyl)-3-ethylsulfanyl-4-(5-ethylsulfanyl-3-methyl-1-phenylpyrazol-4-yl)pyridazine

6-(4-ethoxyphenyl)-3-ethylsulfanyl-4-(5-ethylsulfanyl-3-methyl-1-phenylpyrazol-4-yl)pyridazine (PubChem CID 15064231) has the molecular formula C26H28N4OS2 and a molecular weight of 476.67 g/mol. Its IUPAC name is 6-(4-ethoxyphenyl)-3-ethylsulfanyl-4-(5-ethylsulfanyl-3-methyl-1-phenylpyrazol-4-yl)pyridazine.

Molecular Properties

Compound Name6-(4-ethoxyphenyl)-3-ethylsulfanyl-4-(5-ethylsulfanyl-3-methyl-1-phenylpyrazol-4-yl)pyridazine
PubChem CID15064231
Molecular FormulaC26H28N4OS2
Molecular Weight476.67 g/mol
Exact Mass476.17
IUPAC Name6-(4-ethoxyphenyl)-3-ethylsulfanyl-4-(5-ethylsulfanyl-3-methyl-1-phenylpyrazol-4-yl)pyridazine
SMILESCCOc1ccc(-c2cc(-c3c(C)nn(-c4ccccc4)c3SCC)c(SCC)nn2)cc1
InChIInChI=1S/C26H28N4OS2/c1-5-31-21-15-13-19(14-16-21)23-17-22(25(28-27-23)32-6-2)24-18(4)29-30(26(24)33-7-3)20-11-9-8-10-12-20/h8-17H,5-7H2,1-4H3
InChIKeyDBBSOXDFKMJNGS-UHFFFAOYSA-N
XLogP6.93
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.67
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(4-ethoxyphenyl)-3-ethylsulfanyl-4-(5-ethylsulfanyl-3-methyl-1-phenylpyrazol-4-yl)pyridazine?
The IUPAC name of 6-(4-ethoxyphenyl)-3-ethylsulfanyl-4-(5-ethylsulfanyl-3-methyl-1-phenylpyrazol-4-yl)pyridazine (CID 15064231) is 6-(4-ethoxyphenyl)-3-ethylsulfanyl-4-(5-ethylsulfanyl-3-methyl-1-phenylpyrazol-4-yl)pyridazine.
What is the SMILES notation for 6-(4-ethoxyphenyl)-3-ethylsulfanyl-4-(5-ethylsulfanyl-3-methyl-1-phenylpyrazol-4-yl)pyridazine?
The canonical SMILES for 6-(4-ethoxyphenyl)-3-ethylsulfanyl-4-(5-ethylsulfanyl-3-methyl-1-phenylpyrazol-4-yl)pyridazine is CCOc1ccc(-c2cc(-c3c(C)nn(-c4ccccc4)c3SCC)c(SCC)nn2)cc1.
What is the InChIKey of 6-(4-ethoxyphenyl)-3-ethylsulfanyl-4-(5-ethylsulfanyl-3-methyl-1-phenylpyrazol-4-yl)pyridazine?
The InChIKey is DBBSOXDFKMJNGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4OS2/c1-5-31-21-15-13-19(14-16-21)23-17-22(25(28-27-23)32-6-2)24-18(4)29-30(26(24)33-7-3)20-11-9-8-10-12-20/h8-17H,5-7H2,1-4H3.
What are the key properties of 6-(4-ethoxyphenyl)-3-ethylsulfanyl-4-(5-ethylsulfanyl-3-methyl-1-phenylpyrazol-4-yl)pyridazine?
6-(4-ethoxyphenyl)-3-ethylsulfanyl-4-(5-ethylsulfanyl-3-methyl-1-phenylpyrazol-4-yl)pyridazine has a molecular weight of 476.67 g/mol, XLogP of 6.93, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethoxyphenyl)-3-ethylsulfanyl-4-(5-ethylsulfanyl-3-methyl-1-phenylpyrazol-4-yl)pyridazine is sourced from PubChem (CID 15064231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).