1-tert-butyl-5-phenacylpyrazolo[5,4-d]pyrimidin-4-one

C17H18N4O2 — CID 3244238

IUPAC1-tert-butyl-5-phenacylpyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(C)(C)n1ncc2c(=O)n(CC(=O)c3ccccc3)cnc21
InChIInChI=1S/C17H18N4O2/c1-17(2,3)21-15-13(9-19-21)16(23)20(11-18-15)10-14(22)12-7-5-4-6-8-12/h4-9,11H,10H2,1-3H3
InChIKeyGCBNGDTXVGORPT-UHFFFAOYSA-N
MW310.36 g/mol
LogP2.23
Rot. Bonds3

About 1-tert-butyl-5-phenacylpyrazolo[5,4-d]pyrimidin-4-one

1-tert-butyl-5-phenacylpyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 3244238) has the molecular formula C17H18N4O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is 1-tert-butyl-5-phenacylpyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-tert-butyl-5-phenacylpyrazolo[5,4-d]pyrimidin-4-one
PubChem CID3244238
Molecular FormulaC17H18N4O2
Molecular Weight310.36 g/mol
Exact Mass310.14
IUPAC Name1-tert-butyl-5-phenacylpyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(C)(C)n1ncc2c(=O)n(CC(=O)c3ccccc3)cnc21
InChIInChI=1S/C17H18N4O2/c1-17(2,3)21-15-13(9-19-21)16(23)20(11-18-15)10-14(22)12-7-5-4-6-8-12/h4-9,11H,10H2,1-3H3
InChIKeyGCBNGDTXVGORPT-UHFFFAOYSA-N
XLogP2.23
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3,4-Dimethylphenyl)-5-(2-oxopropyl)pyrazolo[3,4-d]pyrimidin-4-one
CID 1433583
1-Tert-butyl-5-[(3-chlorophenyl)methyl]-1H,4H,5H-pyrazolo[3,4-D]pyrimidin-4-one
CID 16193594
5-[1-[4-Hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]ethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one
CID 145961432
7-(4-Fluoro-phenyl)-3-[2-(2-fluoro-phenyl)-2-oxo-ethyl]-3,7-dihydro-pyrazolo[3,4-d][1,2,3]triazin-4-one
CID 647350
5-[2-(4-chlorophenyl)-2-oxoethyl]-1-phenyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 2815063
1-(tert-butyl)-5-(2,5-dimethylbenzyl)-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one
CID 3235584
2-(1-tert-butyl-4-oxopyrazolo[3,4-d]pyrimidin-5-yl)-N-(4-methylphenyl)acetamide
CID 3235621
1-tert-butyl-5-(2-methylbenzyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 3240102
1-Tert-butyl-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]pyrazolo[3,4-d]pyrimidin-4-one
CID 3240158
2-(1-tert-butyl-4-oxopyrazolo[3,4-d]pyrimidin-5-yl)-N-[(4-fluorophenyl)methyl]acetamide
CID 3241861
1-Tert-butyl-5-[2-(4-chlorophenyl)-2-oxoethyl]-4-pyrazolo[3,4-d]pyrimidinone
CID 3243896
N-benzyl-2-(1-(tert-butyl)-4-oxo-1H-pyrazolo[3,4-d]pyrimidin-5(4H)-yl)acetamide
CID 3244301

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-phenacylpyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-tert-butyl-5-phenacylpyrazolo[5,4-d]pyrimidin-4-one (CID 3244238) is 1-tert-butyl-5-phenacylpyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-tert-butyl-5-phenacylpyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-tert-butyl-5-phenacylpyrazolo[5,4-d]pyrimidin-4-one is CC(C)(C)n1ncc2c(=O)n(CC(=O)c3ccccc3)cnc21.
What is the InChIKey of 1-tert-butyl-5-phenacylpyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is GCBNGDTXVGORPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2/c1-17(2,3)21-15-13(9-19-21)16(23)20(11-18-15)10-14(22)12-7-5-4-6-8-12/h4-9,11H,10H2,1-3H3.
What are the key properties of 1-tert-butyl-5-phenacylpyrazolo[5,4-d]pyrimidin-4-one?
1-tert-butyl-5-phenacylpyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 310.36 g/mol, XLogP of 2.23, 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-phenacylpyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 3244238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).