2-(3-methoxyphenyl)-3,4-dimethyl-6H-pyrazolo[3,4-d]pyridazine-7-thione

C14H14N4OS — CID 1234244

IUPAC2-(3-methoxyphenyl)-3,4-dimethyl-6H-pyrazolo[3,4-d]pyridazine-7-thione
SMILESCOc1cccc(-n2nc3c(=S)[nH]nc(C)c3c2C)c1
InChIInChI=1S/C14H14N4OS/c1-8-12-9(2)18(17-13(12)14(20)16-15-8)10-5-4-6-11(7-10)19-3/h4-7H,1-3H3,(H,16,20)
InChIKeyATEPBONYFNJIMA-UHFFFAOYSA-N
MW286.36 g/mol
LogP3.10
Rot. Bonds2

About 2-(3-methoxyphenyl)-3,4-dimethyl-6H-pyrazolo[3,4-d]pyridazine-7-thione

2-(3-methoxyphenyl)-3,4-dimethyl-6H-pyrazolo[3,4-d]pyridazine-7-thione (PubChem CID 1234244) has the molecular formula C14H14N4OS and a molecular weight of 286.36 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-3,4-dimethyl-6H-pyrazolo[3,4-d]pyridazine-7-thione.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-3,4-dimethyl-6H-pyrazolo[3,4-d]pyridazine-7-thione
PubChem CID1234244
Molecular FormulaC14H14N4OS
Molecular Weight286.36 g/mol
Exact Mass286.09
IUPAC Name2-(3-methoxyphenyl)-3,4-dimethyl-6H-pyrazolo[3,4-d]pyridazine-7-thione
SMILESCOc1cccc(-n2nc3c(=S)[nH]nc(C)c3c2C)c1
InChIInChI=1S/C14H14N4OS/c1-8-12-9(2)18(17-13(12)14(20)16-15-8)10-5-4-6-11(7-10)19-3/h4-7H,1-3H3,(H,16,20)
InChIKeyATEPBONYFNJIMA-UHFFFAOYSA-N
XLogP3.10
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-3,4-dimethyl-6H-pyrazolo[3,4-d]pyridazine-7-thione?
The IUPAC name of 2-(3-methoxyphenyl)-3,4-dimethyl-6H-pyrazolo[3,4-d]pyridazine-7-thione (CID 1234244) is 2-(3-methoxyphenyl)-3,4-dimethyl-6H-pyrazolo[3,4-d]pyridazine-7-thione.
What is the SMILES notation for 2-(3-methoxyphenyl)-3,4-dimethyl-6H-pyrazolo[3,4-d]pyridazine-7-thione?
The canonical SMILES for 2-(3-methoxyphenyl)-3,4-dimethyl-6H-pyrazolo[3,4-d]pyridazine-7-thione is COc1cccc(-n2nc3c(=S)[nH]nc(C)c3c2C)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-3,4-dimethyl-6H-pyrazolo[3,4-d]pyridazine-7-thione?
The InChIKey is ATEPBONYFNJIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4OS/c1-8-12-9(2)18(17-13(12)14(20)16-15-8)10-5-4-6-11(7-10)19-3/h4-7H,1-3H3,(H,16,20).
What are the key properties of 2-(3-methoxyphenyl)-3,4-dimethyl-6H-pyrazolo[3,4-d]pyridazine-7-thione?
2-(3-methoxyphenyl)-3,4-dimethyl-6H-pyrazolo[3,4-d]pyridazine-7-thione has a molecular weight of 286.36 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-3,4-dimethyl-6H-pyrazolo[3,4-d]pyridazine-7-thione is sourced from PubChem (CID 1234244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).