1-(4,4-difluorocyclohexyl)-6-(3,3,3-trifluoro-2-methylsulfanylpropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

C15H17F5N4OS — CID 137176923

IUPAC1-(4,4-difluorocyclohexyl)-6-(3,3,3-trifluoro-2-methylsulfanylpropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCSC(Cc1nc2c(cnn2C2CCC(F)(F)CC2)c(=O)[nH]1)C(F)(F)F
InChIInChI=1S/C15H17F5N4OS/c1-26-10(15(18,19)20)6-11-22-12-9(13(25)23-11)7-21-24(12)8-2-4-14(16,17)5-3-8/h7-8,10H,2-6H2,1H3,(H,22,23,25)
InChIKeyAQIIRHSIRPQRRP-UHFFFAOYSA-N
MW396.39 g/mol
LogP3.71
Rot. Bonds4

About 1-(4,4-difluorocyclohexyl)-6-(3,3,3-trifluoro-2-methylsulfanylpropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-(4,4-difluorocyclohexyl)-6-(3,3,3-trifluoro-2-methylsulfanylpropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137176923) has the molecular formula C15H17F5N4OS and a molecular weight of 396.39 g/mol. Its IUPAC name is 1-(4,4-difluorocyclohexyl)-6-(3,3,3-trifluoro-2-methylsulfanylpropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-(4,4-difluorocyclohexyl)-6-(3,3,3-trifluoro-2-methylsulfanylpropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137176923
Molecular FormulaC15H17F5N4OS
Molecular Weight396.39 g/mol
Exact Mass396.10
IUPAC Name1-(4,4-difluorocyclohexyl)-6-(3,3,3-trifluoro-2-methylsulfanylpropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCSC(Cc1nc2c(cnn2C2CCC(F)(F)CC2)c(=O)[nH]1)C(F)(F)F
InChIInChI=1S/C15H17F5N4OS/c1-26-10(15(18,19)20)6-11-22-12-9(13(25)23-11)7-21-24(12)8-2-4-14(16,17)5-3-8/h7-8,10H,2-6H2,1H3,(H,22,23,25)
InChIKeyAQIIRHSIRPQRRP-UHFFFAOYSA-N
XLogP3.71
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4-difluorocyclohexyl)-6-(3,3,3-trifluoro-2-methylsulfanylpropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-(4,4-difluorocyclohexyl)-6-(3,3,3-trifluoro-2-methylsulfanylpropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137176923) is 1-(4,4-difluorocyclohexyl)-6-(3,3,3-trifluoro-2-methylsulfanylpropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-(4,4-difluorocyclohexyl)-6-(3,3,3-trifluoro-2-methylsulfanylpropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-(4,4-difluorocyclohexyl)-6-(3,3,3-trifluoro-2-methylsulfanylpropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is CSC(Cc1nc2c(cnn2C2CCC(F)(F)CC2)c(=O)[nH]1)C(F)(F)F.
What is the InChIKey of 1-(4,4-difluorocyclohexyl)-6-(3,3,3-trifluoro-2-methylsulfanylpropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is AQIIRHSIRPQRRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F5N4OS/c1-26-10(15(18,19)20)6-11-22-12-9(13(25)23-11)7-21-24(12)8-2-4-14(16,17)5-3-8/h7-8,10H,2-6H2,1H3,(H,22,23,25).
What are the key properties of 1-(4,4-difluorocyclohexyl)-6-(3,3,3-trifluoro-2-methylsulfanylpropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-(4,4-difluorocyclohexyl)-6-(3,3,3-trifluoro-2-methylsulfanylpropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 396.39 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-difluorocyclohexyl)-6-(3,3,3-trifluoro-2-methylsulfanylpropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137176923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).