1-tert-butyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-one

C17H17F3N4O — CID 6623278

IUPAC1-tert-butyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(C)(C)n1ncc2c(=O)n(Cc3cccc(C(F)(F)F)c3)cnc21
InChIInChI=1S/C17H17F3N4O/c1-16(2,3)24-14-13(8-22-24)15(25)23(10-21-14)9-11-5-4-6-12(7-11)17(18,19)20/h4-8,10H,9H2,1-3H3
InChIKeyLOOKROYRRPSJME-UHFFFAOYSA-N
MW350.34 g/mol
LogP3.42
Rot. Bonds2

About 1-tert-butyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-one

1-tert-butyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 6623278) has the molecular formula C17H17F3N4O and a molecular weight of 350.34 g/mol. Its IUPAC name is 1-tert-butyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-tert-butyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID6623278
Molecular FormulaC17H17F3N4O
Molecular Weight350.34 g/mol
Exact Mass350.14
IUPAC Name1-tert-butyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(C)(C)n1ncc2c(=O)n(Cc3cccc(C(F)(F)F)c3)cnc21
InChIInChI=1S/C17H17F3N4O/c1-16(2,3)24-14-13(8-22-24)15(25)23(10-21-14)9-11-5-4-6-12(7-11)17(18,19)20/h4-8,10H,9H2,1-3H3
InChIKeyLOOKROYRRPSJME-UHFFFAOYSA-N
XLogP3.42
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.34
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-tert-butyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-tert-butyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-one (CID 6623278) is 1-tert-butyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-tert-butyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-tert-butyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-one is CC(C)(C)n1ncc2c(=O)n(Cc3cccc(C(F)(F)F)c3)cnc21.
What is the InChIKey of 1-tert-butyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is LOOKROYRRPSJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O/c1-16(2,3)24-14-13(8-22-24)15(25)23(10-21-14)9-11-5-4-6-12(7-11)17(18,19)20/h4-8,10H,9H2,1-3H3.
What are the key properties of 1-tert-butyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?
1-tert-butyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 350.34 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 6623278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).