5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-[3-(trifluoromethyl)phenyl]phenyl]pyrazolo[5,4-d]pyrimidin-4-one

C28H26F3N5O3 — CID 121435655

IUPAC5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-[3-(trifluoromethyl)phenyl]phenyl]pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=C(C1CC1)N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(-c4cccc(C(F)(F)F)c4)cc3)c2=O)CC1
InChIInChI=1S/C28H26F3N5O3/c29-28(30,31)21-3-1-2-20(14-21)18-6-8-22(9-7-18)36-24-23(15-33-36)26(38)35(17-32-24)16-27(39)10-12-34(13-11-27)25(37)19-4-5-19/h1-3,6-9,14-15,17,19,39H,4-5,10-13,16H2
InChIKeyZLENSRAVZXVWJB-UHFFFAOYSA-N
MW537.54 g/mol
LogP4.03
Rot. Bonds5

About 5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-[3-(trifluoromethyl)phenyl]phenyl]pyrazolo[5,4-d]pyrimidin-4-one

5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-[3-(trifluoromethyl)phenyl]phenyl]pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 121435655) has the molecular formula C28H26F3N5O3 and a molecular weight of 537.54 g/mol. Its IUPAC name is 5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-[3-(trifluoromethyl)phenyl]phenyl]pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-[3-(trifluoromethyl)phenyl]phenyl]pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID121435655
Molecular FormulaC28H26F3N5O3
Molecular Weight537.54 g/mol
Exact Mass537.20
IUPAC Name5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-[3-(trifluoromethyl)phenyl]phenyl]pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=C(C1CC1)N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(-c4cccc(C(F)(F)F)c4)cc3)c2=O)CC1
InChIInChI=1S/C28H26F3N5O3/c29-28(30,31)21-3-1-2-20(14-21)18-6-8-22(9-7-18)36-24-23(15-33-36)26(38)35(17-32-24)16-27(39)10-12-34(13-11-27)25(37)19-4-5-19/h1-3,6-9,14-15,17,19,39H,4-5,10-13,16H2
InChIKeyZLENSRAVZXVWJB-UHFFFAOYSA-N
XLogP4.03
TPSA93.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.54
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(S)-5-((1-(4,4-difluoro-3-(3-fluoro-1H-pyrazol-1-yl)butanoyl)-4-hydroxypiperidin-4-yl)methyl)-1-(4-fluorophenyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 121457027
5-Allyl-6-benzyl-1-phenyl-1,5-dihydro-pyrazolo[3,4-d]pyrimidin-4-one
CID 722802
6-(3-Methylphenyl)-5-(4-methylphenyl)-1-phenyl-1H,4H,5H-pyrazolo[3,4-D]pyrimidin-4-one
CID 1347663
5-(4-Fluoro-benzyl)-1-(4-fluoro-phenyl)-1,5-dihydro-pyrazolo[3,4-d]pyrimidin-4-one
CID 1088449
1-(3,4-Dimethyl-phenyl)-5-{2-[4-(2-fluoro-phenyl)-piperazin-1-yl]-2-oxo-ethyl}-1,5-dihydro-pyrazolo[3,4-d]pyrimidin-4-one
CID 1433577
5-[(2-Fluorophenyl)methyl]-1-phenyl-1H,4H,5H-pyrazolo[3,4-D]pyrimidin-4-one
CID 5310171
5-(2-oxo-2-(4-phenylpiperazin-1-yl)ethyl)-1-(p-tolyl)-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one
CID 16194973
5-[[1-[(3S)-4,4-difluoro-3-(3-methylpyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-1-[(4-fluorophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 155539687
5-phenethyl-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one
CID 1974591
5-[[1-[(4-Bromophenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 157346054
5-[[1-[(2-Chloro-4-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 162646966
5-[[1-[(2-Bromophenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 162648492

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-[3-(trifluoromethyl)phenyl]phenyl]pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-[3-(trifluoromethyl)phenyl]phenyl]pyrazolo[5,4-d]pyrimidin-4-one (CID 121435655) is 5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-[3-(trifluoromethyl)phenyl]phenyl]pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-[3-(trifluoromethyl)phenyl]phenyl]pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-[3-(trifluoromethyl)phenyl]phenyl]pyrazolo[5,4-d]pyrimidin-4-one is O=C(C1CC1)N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(-c4cccc(C(F)(F)F)c4)cc3)c2=O)CC1.
What is the InChIKey of 5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-[3-(trifluoromethyl)phenyl]phenyl]pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is ZLENSRAVZXVWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N5O3/c29-28(30,31)21-3-1-2-20(14-21)18-6-8-22(9-7-18)36-24-23(15-33-36)26(38)35(17-32-24)16-27(39)10-12-34(13-11-27)25(37)19-4-5-19/h1-3,6-9,14-15,17,19,39H,4-5,10-13,16H2.
What are the key properties of 5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-[3-(trifluoromethyl)phenyl]phenyl]pyrazolo[5,4-d]pyrimidin-4-one?
5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-[3-(trifluoromethyl)phenyl]phenyl]pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 537.54 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-[3-(trifluoromethyl)phenyl]phenyl]pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 121435655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).