1-tert-butyl-5-[[4-(trifluoromethylsulfanyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-one

C17H17F3N4OS — CID 53314950

IUPAC1-tert-butyl-5-[[4-(trifluoromethylsulfanyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(C)(C)n1ncc2c(=O)n(Cc3ccc(SC(F)(F)F)cc3)cnc21
InChIInChI=1S/C17H17F3N4OS/c1-16(2,3)24-14-13(8-22-24)15(25)23(10-21-14)9-11-4-6-12(7-5-11)26-17(18,19)20/h4-8,10H,9H2,1-3H3
InChIKeyCIUTTZACMMXXAY-UHFFFAOYSA-N
MW382.41 g/mol
LogP4.01
Rot. Bonds3

About 1-tert-butyl-5-[[4-(trifluoromethylsulfanyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-one

1-tert-butyl-5-[[4-(trifluoromethylsulfanyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 53314950) has the molecular formula C17H17F3N4OS and a molecular weight of 382.41 g/mol. Its IUPAC name is 1-tert-butyl-5-[[4-(trifluoromethylsulfanyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-tert-butyl-5-[[4-(trifluoromethylsulfanyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID53314950
Molecular FormulaC17H17F3N4OS
Molecular Weight382.41 g/mol
Exact Mass382.11
IUPAC Name1-tert-butyl-5-[[4-(trifluoromethylsulfanyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(C)(C)n1ncc2c(=O)n(Cc3ccc(SC(F)(F)F)cc3)cnc21
InChIInChI=1S/C17H17F3N4OS/c1-16(2,3)24-14-13(8-22-24)15(25)23(10-21-14)9-11-4-6-12(7-5-11)26-17(18,19)20/h4-8,10H,9H2,1-3H3
InChIKeyCIUTTZACMMXXAY-UHFFFAOYSA-N
XLogP4.01
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-[[4-(trifluoromethylsulfanyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-tert-butyl-5-[[4-(trifluoromethylsulfanyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-one (CID 53314950) is 1-tert-butyl-5-[[4-(trifluoromethylsulfanyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-tert-butyl-5-[[4-(trifluoromethylsulfanyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-tert-butyl-5-[[4-(trifluoromethylsulfanyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-one is CC(C)(C)n1ncc2c(=O)n(Cc3ccc(SC(F)(F)F)cc3)cnc21.
What is the InChIKey of 1-tert-butyl-5-[[4-(trifluoromethylsulfanyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is CIUTTZACMMXXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4OS/c1-16(2,3)24-14-13(8-22-24)15(25)23(10-21-14)9-11-4-6-12(7-5-11)26-17(18,19)20/h4-8,10H,9H2,1-3H3.
What are the key properties of 1-tert-butyl-5-[[4-(trifluoromethylsulfanyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?
1-tert-butyl-5-[[4-(trifluoromethylsulfanyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 382.41 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-[[4-(trifluoromethylsulfanyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 53314950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).