5-[[2-(benzenesulfonylmethyl)phenyl]methyl]-1-tert-butylpyrazolo[5,4-d]pyrimidin-4-one

C23H24N4O3S — CID 53314949

IUPAC5-[[2-(benzenesulfonylmethyl)phenyl]methyl]-1-tert-butylpyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(C)(C)n1ncc2c(=O)n(Cc3ccccc3CS(=O)(=O)c3ccccc3)cnc21
InChIInChI=1S/C23H24N4O3S/c1-23(2,3)27-21-20(13-25-27)22(28)26(16-24-21)14-17-9-7-8-10-18(17)15-31(29,30)19-11-5-4-6-12-19/h4-13,16H,14-15H2,1-3H3
InChIKeyTWYXLNHLUGDYQF-UHFFFAOYSA-N
MW436.54 g/mol
LogP3.37
Rot. Bonds5

About 5-[[2-(benzenesulfonylmethyl)phenyl]methyl]-1-tert-butylpyrazolo[5,4-d]pyrimidin-4-one

5-[[2-(benzenesulfonylmethyl)phenyl]methyl]-1-tert-butylpyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 53314949) has the molecular formula C23H24N4O3S and a molecular weight of 436.54 g/mol. Its IUPAC name is 5-[[2-(benzenesulfonylmethyl)phenyl]methyl]-1-tert-butylpyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-[[2-(benzenesulfonylmethyl)phenyl]methyl]-1-tert-butylpyrazolo[5,4-d]pyrimidin-4-one
PubChem CID53314949
Molecular FormulaC23H24N4O3S
Molecular Weight436.54 g/mol
Exact Mass436.16
IUPAC Name5-[[2-(benzenesulfonylmethyl)phenyl]methyl]-1-tert-butylpyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(C)(C)n1ncc2c(=O)n(Cc3ccccc3CS(=O)(=O)c3ccccc3)cnc21
InChIInChI=1S/C23H24N4O3S/c1-23(2,3)27-21-20(13-25-27)22(28)26(16-24-21)14-17-9-7-8-10-18(17)15-31(29,30)19-11-5-4-6-12-19/h4-13,16H,14-15H2,1-3H3
InChIKeyTWYXLNHLUGDYQF-UHFFFAOYSA-N
XLogP3.37
TPSA86.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-tert-butyl-5-[(E)-3-phenylprop-2-enyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 75382006
N-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-2,2-diphenylacetamide
CID 18586643
N-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-2-naphthalen-1-ylacetamide
CID 18586642
ethyl 2-[[2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]benzoate
CID 3243625
3-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(pyridin-2-ylmethyl)propanamide
CID 16881983
2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(4-chlorophenyl)acetamide
CID 3245361
N-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-2-(2-methylphenoxy)acetamide
CID 18586628
2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(4-ethylphenyl)acetamide
CID 7118703
1-(4-methylphenyl)-5-(naphthalen-1-ylmethyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 7160449
3-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-ethylpropanamide
CID 16881949
5-[(2,4-dimethylphenyl)methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 2047328
1-tert-butyl-5-[[4-hydroxy-1-(4-phenoxybenzoyl)piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 121435958

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(benzenesulfonylmethyl)phenyl]methyl]-1-tert-butylpyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 5-[[2-(benzenesulfonylmethyl)phenyl]methyl]-1-tert-butylpyrazolo[5,4-d]pyrimidin-4-one (CID 53314949) is 5-[[2-(benzenesulfonylmethyl)phenyl]methyl]-1-tert-butylpyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-[[2-(benzenesulfonylmethyl)phenyl]methyl]-1-tert-butylpyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 5-[[2-(benzenesulfonylmethyl)phenyl]methyl]-1-tert-butylpyrazolo[5,4-d]pyrimidin-4-one is CC(C)(C)n1ncc2c(=O)n(Cc3ccccc3CS(=O)(=O)c3ccccc3)cnc21.
What is the InChIKey of 5-[[2-(benzenesulfonylmethyl)phenyl]methyl]-1-tert-butylpyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is TWYXLNHLUGDYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3S/c1-23(2,3)27-21-20(13-25-27)22(28)26(16-24-21)14-17-9-7-8-10-18(17)15-31(29,30)19-11-5-4-6-12-19/h4-13,16H,14-15H2,1-3H3.
What are the key properties of 5-[[2-(benzenesulfonylmethyl)phenyl]methyl]-1-tert-butylpyrazolo[5,4-d]pyrimidin-4-one?
5-[[2-(benzenesulfonylmethyl)phenyl]methyl]-1-tert-butylpyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 436.54 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(benzenesulfonylmethyl)phenyl]methyl]-1-tert-butylpyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 53314949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).