3-[[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylmethyl]-5-phenyl-1,2,4-oxadiazole

C20H13FN6OS — CID 78846673

IUPAC3-[[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylmethyl]-5-phenyl-1,2,4-oxadiazole
SMILESFc1ccc(-n2ncc3c(SCc4noc(-c5ccccc5)n4)ncnc32)cc1
InChIInChI=1S/C20H13FN6OS/c21-14-6-8-15(9-7-14)27-18-16(10-24-27)20(23-12-22-18)29-11-17-25-19(28-26-17)13-4-2-1-3-5-13/h1-10,12H,11H2
InChIKeyRJLHWVHWZOVKNN-UHFFFAOYSA-N
MW404.43 g/mol
LogP4.30
Rot. Bonds5

About 3-[[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylmethyl]-5-phenyl-1,2,4-oxadiazole

3-[[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylmethyl]-5-phenyl-1,2,4-oxadiazole (PubChem CID 78846673) has the molecular formula C20H13FN6OS and a molecular weight of 404.43 g/mol. Its IUPAC name is 3-[[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylmethyl]-5-phenyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylmethyl]-5-phenyl-1,2,4-oxadiazole
PubChem CID78846673
Molecular FormulaC20H13FN6OS
Molecular Weight404.43 g/mol
Exact Mass404.09
IUPAC Name3-[[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylmethyl]-5-phenyl-1,2,4-oxadiazole
SMILESFc1ccc(-n2ncc3c(SCc4noc(-c5ccccc5)n4)ncnc32)cc1
InChIInChI=1S/C20H13FN6OS/c21-14-6-8-15(9-7-14)27-18-16(10-24-27)20(23-12-22-18)29-11-17-25-19(28-26-17)13-4-2-1-3-5-13/h1-10,12H,11H2
InChIKeyRJLHWVHWZOVKNN-UHFFFAOYSA-N
XLogP4.30
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylmethyl]-5-phenyl-1,2,4-oxadiazole?
The IUPAC name of 3-[[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylmethyl]-5-phenyl-1,2,4-oxadiazole (CID 78846673) is 3-[[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylmethyl]-5-phenyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylmethyl]-5-phenyl-1,2,4-oxadiazole?
The canonical SMILES for 3-[[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylmethyl]-5-phenyl-1,2,4-oxadiazole is Fc1ccc(-n2ncc3c(SCc4noc(-c5ccccc5)n4)ncnc32)cc1.
What is the InChIKey of 3-[[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylmethyl]-5-phenyl-1,2,4-oxadiazole?
The InChIKey is RJLHWVHWZOVKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13FN6OS/c21-14-6-8-15(9-7-14)27-18-16(10-24-27)20(23-12-22-18)29-11-17-25-19(28-26-17)13-4-2-1-3-5-13/h1-10,12H,11H2.
What are the key properties of 3-[[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylmethyl]-5-phenyl-1,2,4-oxadiazole?
3-[[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylmethyl]-5-phenyl-1,2,4-oxadiazole has a molecular weight of 404.43 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylmethyl]-5-phenyl-1,2,4-oxadiazole is sourced from PubChem (CID 78846673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).