1-[2-(4-fluorophenyl)-2-hydroxyethyl]-6-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

C14H13FN4O2S — CID 135616941

IUPAC1-[2-(4-fluorophenyl)-2-hydroxyethyl]-6-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCSc1nc2c(cnn2CC(O)c2ccc(F)cc2)c(=O)[nH]1
InChIInChI=1S/C14H13FN4O2S/c1-22-14-17-12-10(13(21)18-14)6-16-19(12)7-11(20)8-2-4-9(15)5-3-8/h2-6,11,20H,7H2,1H3,(H,17,18,21)
InChIKeyYWZRPLYKBIKQHR-UHFFFAOYSA-N
MW320.35 g/mol
LogP1.71
Rot. Bonds4

About 1-[2-(4-fluorophenyl)-2-hydroxyethyl]-6-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-[2-(4-fluorophenyl)-2-hydroxyethyl]-6-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135616941) has the molecular formula C14H13FN4O2S and a molecular weight of 320.35 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)-2-hydroxyethyl]-6-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)-2-hydroxyethyl]-6-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135616941
Molecular FormulaC14H13FN4O2S
Molecular Weight320.35 g/mol
Exact Mass320.07
IUPAC Name1-[2-(4-fluorophenyl)-2-hydroxyethyl]-6-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCSc1nc2c(cnn2CC(O)c2ccc(F)cc2)c(=O)[nH]1
InChIInChI=1S/C14H13FN4O2S/c1-22-14-17-12-10(13(21)18-14)6-16-19(12)7-11(20)8-2-4-9(15)5-3-8/h2-6,11,20H,7H2,1H3,(H,17,18,21)
InChIKeyYWZRPLYKBIKQHR-UHFFFAOYSA-N
XLogP1.71
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)-2-hydroxyethyl]-6-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-[2-(4-fluorophenyl)-2-hydroxyethyl]-6-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135616941) is 1-[2-(4-fluorophenyl)-2-hydroxyethyl]-6-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-[2-(4-fluorophenyl)-2-hydroxyethyl]-6-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-[2-(4-fluorophenyl)-2-hydroxyethyl]-6-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is CSc1nc2c(cnn2CC(O)c2ccc(F)cc2)c(=O)[nH]1.
What is the InChIKey of 1-[2-(4-fluorophenyl)-2-hydroxyethyl]-6-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is YWZRPLYKBIKQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN4O2S/c1-22-14-17-12-10(13(21)18-14)6-16-19(12)7-11(20)8-2-4-9(15)5-3-8/h2-6,11,20H,7H2,1H3,(H,17,18,21).
What are the key properties of 1-[2-(4-fluorophenyl)-2-hydroxyethyl]-6-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-[2-(4-fluorophenyl)-2-hydroxyethyl]-6-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 320.35 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)-2-hydroxyethyl]-6-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135616941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).