6-benzylsulfanyl-1-(4-fluorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

C18H13FN4OS — CID 135472844

IUPAC6-benzylsulfanyl-1-(4-fluorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(SCc2ccccc2)nc2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/C18H13FN4OS/c19-13-6-8-14(9-7-13)23-16-15(10-20-23)17(24)22-18(21-16)25-11-12-4-2-1-3-5-12/h1-10H,11H2,(H,21,22,24)
InChIKeyNUCFXHNCDHUIJT-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.54
Rot. Bonds4

About 6-benzylsulfanyl-1-(4-fluorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

6-benzylsulfanyl-1-(4-fluorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135472844) has the molecular formula C18H13FN4OS and a molecular weight of 352.39 g/mol. Its IUPAC name is 6-benzylsulfanyl-1-(4-fluorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-benzylsulfanyl-1-(4-fluorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135472844
Molecular FormulaC18H13FN4OS
Molecular Weight352.39 g/mol
Exact Mass352.08
IUPAC Name6-benzylsulfanyl-1-(4-fluorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(SCc2ccccc2)nc2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/C18H13FN4OS/c19-13-6-8-14(9-7-13)23-16-15(10-20-23)17(24)22-18(21-16)25-11-12-4-2-1-3-5-12/h1-10H,11H2,(H,21,22,24)
InChIKeyNUCFXHNCDHUIJT-UHFFFAOYSA-N
XLogP3.54
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-benzylsulfanyl-1-(4-fluorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-benzylsulfanyl-1-(4-fluorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135472844) is 6-benzylsulfanyl-1-(4-fluorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-benzylsulfanyl-1-(4-fluorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-benzylsulfanyl-1-(4-fluorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is O=c1[nH]c(SCc2ccccc2)nc2c1cnn2-c1ccc(F)cc1.
What is the InChIKey of 6-benzylsulfanyl-1-(4-fluorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is NUCFXHNCDHUIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN4OS/c19-13-6-8-14(9-7-13)23-16-15(10-20-23)17(24)22-18(21-16)25-11-12-4-2-1-3-5-12/h1-10H,11H2,(H,21,22,24).
What are the key properties of 6-benzylsulfanyl-1-(4-fluorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-benzylsulfanyl-1-(4-fluorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 352.39 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzylsulfanyl-1-(4-fluorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135472844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).