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

C13H11FN4S — CID 1234241

IUPAC2-(2-fluorophenyl)-3,4-dimethyl-6H-pyrazolo[3,4-d]pyridazine-7-thione
SMILESCc1n[nH]c(=S)c2nn(-c3ccccc3F)c(C)c12
InChIInChI=1S/C13H11FN4S/c1-7-11-8(2)18(10-6-4-3-5-9(10)14)17-12(11)13(19)16-15-7/h3-6H,1-2H3,(H,16,19)
InChIKeyJUHZXNZQUIPTPX-UHFFFAOYSA-N
MW274.32 g/mol
LogP3.23
Rot. Bonds1

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

2-(2-fluorophenyl)-3,4-dimethyl-6H-pyrazolo[3,4-d]pyridazine-7-thione (PubChem CID 1234241) has the molecular formula C13H11FN4S and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-3,4-dimethyl-6H-pyrazolo[3,4-d]pyridazine-7-thione.

Molecular Properties

Compound Name2-(2-fluorophenyl)-3,4-dimethyl-6H-pyrazolo[3,4-d]pyridazine-7-thione
PubChem CID1234241
Molecular FormulaC13H11FN4S
Molecular Weight274.32 g/mol
Exact Mass274.07
IUPAC Name2-(2-fluorophenyl)-3,4-dimethyl-6H-pyrazolo[3,4-d]pyridazine-7-thione
SMILESCc1n[nH]c(=S)c2nn(-c3ccccc3F)c(C)c12
InChIInChI=1S/C13H11FN4S/c1-7-11-8(2)18(10-6-4-3-5-9(10)14)17-12(11)13(19)16-15-7/h3-6H,1-2H3,(H,16,19)
InChIKeyJUHZXNZQUIPTPX-UHFFFAOYSA-N
XLogP3.23
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2-fluorophenyl)-3,4-dimethyl-6H-pyrazolo[3,4-d]pyridazine-7-thione?
The IUPAC name of 2-(2-fluorophenyl)-3,4-dimethyl-6H-pyrazolo[3,4-d]pyridazine-7-thione (CID 1234241) is 2-(2-fluorophenyl)-3,4-dimethyl-6H-pyrazolo[3,4-d]pyridazine-7-thione.
What is the SMILES notation for 2-(2-fluorophenyl)-3,4-dimethyl-6H-pyrazolo[3,4-d]pyridazine-7-thione?
The canonical SMILES for 2-(2-fluorophenyl)-3,4-dimethyl-6H-pyrazolo[3,4-d]pyridazine-7-thione is Cc1n[nH]c(=S)c2nn(-c3ccccc3F)c(C)c12.
What is the InChIKey of 2-(2-fluorophenyl)-3,4-dimethyl-6H-pyrazolo[3,4-d]pyridazine-7-thione?
The InChIKey is JUHZXNZQUIPTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN4S/c1-7-11-8(2)18(10-6-4-3-5-9(10)14)17-12(11)13(19)16-15-7/h3-6H,1-2H3,(H,16,19).
What are the key properties of 2-(2-fluorophenyl)-3,4-dimethyl-6H-pyrazolo[3,4-d]pyridazine-7-thione?
2-(2-fluorophenyl)-3,4-dimethyl-6H-pyrazolo[3,4-d]pyridazine-7-thione has a molecular weight of 274.32 g/mol, XLogP of 3.23, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-3,4-dimethyl-6H-pyrazolo[3,4-d]pyridazine-7-thione is sourced from PubChem (CID 1234241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).