1-(4-fluorophenyl)-4-methyl-7-(pyridin-2-ylmethylsulfanyl)pyrazolo[3,4-d]pyridazine

C18H14FN5S — CID 30860880

IUPAC1-(4-fluorophenyl)-4-methyl-7-(pyridin-2-ylmethylsulfanyl)pyrazolo[3,4-d]pyridazine
SMILESCc1nnc(SCc2ccccn2)c2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/C18H14FN5S/c1-12-16-10-21-24(15-7-5-13(19)6-8-15)17(16)18(23-22-12)25-11-14-4-2-3-9-20-14/h2-10H,11H2,1H3
InChIKeyPLNKREIIFNFDJV-UHFFFAOYSA-N
MW351.41 g/mol
LogP3.95
Rot. Bonds4

About 1-(4-fluorophenyl)-4-methyl-7-(pyridin-2-ylmethylsulfanyl)pyrazolo[3,4-d]pyridazine

1-(4-fluorophenyl)-4-methyl-7-(pyridin-2-ylmethylsulfanyl)pyrazolo[3,4-d]pyridazine (PubChem CID 30860880) has the molecular formula C18H14FN5S and a molecular weight of 351.41 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-methyl-7-(pyridin-2-ylmethylsulfanyl)pyrazolo[3,4-d]pyridazine.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-methyl-7-(pyridin-2-ylmethylsulfanyl)pyrazolo[3,4-d]pyridazine
PubChem CID30860880
Molecular FormulaC18H14FN5S
Molecular Weight351.41 g/mol
Exact Mass351.10
IUPAC Name1-(4-fluorophenyl)-4-methyl-7-(pyridin-2-ylmethylsulfanyl)pyrazolo[3,4-d]pyridazine
SMILESCc1nnc(SCc2ccccn2)c2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/C18H14FN5S/c1-12-16-10-21-24(15-7-5-13(19)6-8-15)17(16)18(23-22-12)25-11-14-4-2-3-9-20-14/h2-10H,11H2,1H3
InChIKeyPLNKREIIFNFDJV-UHFFFAOYSA-N
XLogP3.95
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-methyl-7-(pyridin-2-ylmethylsulfanyl)pyrazolo[3,4-d]pyridazine?
The IUPAC name of 1-(4-fluorophenyl)-4-methyl-7-(pyridin-2-ylmethylsulfanyl)pyrazolo[3,4-d]pyridazine (CID 30860880) is 1-(4-fluorophenyl)-4-methyl-7-(pyridin-2-ylmethylsulfanyl)pyrazolo[3,4-d]pyridazine.
What is the SMILES notation for 1-(4-fluorophenyl)-4-methyl-7-(pyridin-2-ylmethylsulfanyl)pyrazolo[3,4-d]pyridazine?
The canonical SMILES for 1-(4-fluorophenyl)-4-methyl-7-(pyridin-2-ylmethylsulfanyl)pyrazolo[3,4-d]pyridazine is Cc1nnc(SCc2ccccn2)c2c1cnn2-c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-4-methyl-7-(pyridin-2-ylmethylsulfanyl)pyrazolo[3,4-d]pyridazine?
The InChIKey is PLNKREIIFNFDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN5S/c1-12-16-10-21-24(15-7-5-13(19)6-8-15)17(16)18(23-22-12)25-11-14-4-2-3-9-20-14/h2-10H,11H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-4-methyl-7-(pyridin-2-ylmethylsulfanyl)pyrazolo[3,4-d]pyridazine?
1-(4-fluorophenyl)-4-methyl-7-(pyridin-2-ylmethylsulfanyl)pyrazolo[3,4-d]pyridazine has a molecular weight of 351.41 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-methyl-7-(pyridin-2-ylmethylsulfanyl)pyrazolo[3,4-d]pyridazine is sourced from PubChem (CID 30860880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).