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

C17H16F4N4O — CID 53314955

IUPAC1-tert-butyl-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(C)(C)n1ncc2c(=O)n(Cc3ccc(F)c(C(F)(F)F)c3)cnc21
InChIInChI=1S/C17H16F4N4O/c1-16(2,3)25-14-11(7-23-25)15(26)24(9-22-14)8-10-4-5-13(18)12(6-10)17(19,20)21/h4-7,9H,8H2,1-3H3
InChIKeyTWAKKRLXWZJOHI-UHFFFAOYSA-N
MW368.33 g/mol
LogP3.55
Rot. Bonds2

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

1-tert-butyl-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 53314955) has the molecular formula C17H16F4N4O and a molecular weight of 368.33 g/mol. Its IUPAC name is 1-tert-butyl-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-tert-butyl-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID53314955
Molecular FormulaC17H16F4N4O
Molecular Weight368.33 g/mol
Exact Mass368.13
IUPAC Name1-tert-butyl-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(C)(C)n1ncc2c(=O)n(Cc3ccc(F)c(C(F)(F)F)c3)cnc21
InChIInChI=1S/C17H16F4N4O/c1-16(2,3)25-14-11(7-23-25)15(26)24(9-22-14)8-10-4-5-13(18)12(6-10)17(19,20)21/h4-7,9H,8H2,1-3H3
InChIKeyTWAKKRLXWZJOHI-UHFFFAOYSA-N
XLogP3.55
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.33
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-tert-butyl-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-one (CID 53314955) is 1-tert-butyl-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-tert-butyl-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-tert-butyl-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-one is CC(C)(C)n1ncc2c(=O)n(Cc3ccc(F)c(C(F)(F)F)c3)cnc21.
What is the InChIKey of 1-tert-butyl-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is TWAKKRLXWZJOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F4N4O/c1-16(2,3)25-14-11(7-23-25)15(26)24(9-22-14)8-10-4-5-13(18)12(6-10)17(19,20)21/h4-7,9H,8H2,1-3H3.
What are the key properties of 1-tert-butyl-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?
1-tert-butyl-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 368.33 g/mol, XLogP of 3.55, 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-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 53314955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).