3-[(2,4-dichlorophenyl)methylsulfanyl]-1,5-dimethylpyrazolo[3,4-d]pyridazin-4-one

C14H12Cl2N4OS — CID 2801223

IUPAC3-[(2,4-dichlorophenyl)methylsulfanyl]-1,5-dimethylpyrazolo[3,4-d]pyridazin-4-one
SMILESCn1ncc2c(c(SCc3ccc(Cl)cc3Cl)nn2C)c1=O
InChIInChI=1S/C14H12Cl2N4OS/c1-19-11-6-17-20(2)14(21)12(11)13(18-19)22-7-8-3-4-9(15)5-10(8)16/h3-6H,7H2,1-2H3
InChIKeyJYADXMBRRDTBDY-UHFFFAOYSA-N
MW355.25 g/mol
LogP3.27
Rot. Bonds3

About 3-[(2,4-dichlorophenyl)methylsulfanyl]-1,5-dimethylpyrazolo[3,4-d]pyridazin-4-one

3-[(2,4-dichlorophenyl)methylsulfanyl]-1,5-dimethylpyrazolo[3,4-d]pyridazin-4-one (PubChem CID 2801223) has the molecular formula C14H12Cl2N4OS and a molecular weight of 355.25 g/mol. Its IUPAC name is 3-[(2,4-dichlorophenyl)methylsulfanyl]-1,5-dimethylpyrazolo[3,4-d]pyridazin-4-one.

Molecular Properties

Compound Name3-[(2,4-dichlorophenyl)methylsulfanyl]-1,5-dimethylpyrazolo[3,4-d]pyridazin-4-one
PubChem CID2801223
Molecular FormulaC14H12Cl2N4OS
Molecular Weight355.25 g/mol
Exact Mass354.01
IUPAC Name3-[(2,4-dichlorophenyl)methylsulfanyl]-1,5-dimethylpyrazolo[3,4-d]pyridazin-4-one
SMILESCn1ncc2c(c(SCc3ccc(Cl)cc3Cl)nn2C)c1=O
InChIInChI=1S/C14H12Cl2N4OS/c1-19-11-6-17-20(2)14(21)12(11)13(18-19)22-7-8-3-4-9(15)5-10(8)16/h3-6H,7H2,1-2H3
InChIKeyJYADXMBRRDTBDY-UHFFFAOYSA-N
XLogP3.27
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.25
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dichlorophenyl)methylsulfanyl]-1,5-dimethylpyrazolo[3,4-d]pyridazin-4-one?
The IUPAC name of 3-[(2,4-dichlorophenyl)methylsulfanyl]-1,5-dimethylpyrazolo[3,4-d]pyridazin-4-one (CID 2801223) is 3-[(2,4-dichlorophenyl)methylsulfanyl]-1,5-dimethylpyrazolo[3,4-d]pyridazin-4-one.
What is the SMILES notation for 3-[(2,4-dichlorophenyl)methylsulfanyl]-1,5-dimethylpyrazolo[3,4-d]pyridazin-4-one?
The canonical SMILES for 3-[(2,4-dichlorophenyl)methylsulfanyl]-1,5-dimethylpyrazolo[3,4-d]pyridazin-4-one is Cn1ncc2c(c(SCc3ccc(Cl)cc3Cl)nn2C)c1=O.
What is the InChIKey of 3-[(2,4-dichlorophenyl)methylsulfanyl]-1,5-dimethylpyrazolo[3,4-d]pyridazin-4-one?
The InChIKey is JYADXMBRRDTBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N4OS/c1-19-11-6-17-20(2)14(21)12(11)13(18-19)22-7-8-3-4-9(15)5-10(8)16/h3-6H,7H2,1-2H3.
What are the key properties of 3-[(2,4-dichlorophenyl)methylsulfanyl]-1,5-dimethylpyrazolo[3,4-d]pyridazin-4-one?
3-[(2,4-dichlorophenyl)methylsulfanyl]-1,5-dimethylpyrazolo[3,4-d]pyridazin-4-one has a molecular weight of 355.25 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dichlorophenyl)methylsulfanyl]-1,5-dimethylpyrazolo[3,4-d]pyridazin-4-one is sourced from PubChem (CID 2801223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).