5-[[1-(5-benzyl-1H-pyrazole-4-carbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one

C28H26FN7O3 — CID 121435898

IUPAC5-[[1-(5-benzyl-1H-pyrazole-4-carbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=C(c1cn[nH]c1Cc1ccccc1)N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)CC1
InChIInChI=1S/C28H26FN7O3/c29-20-6-8-21(9-7-20)36-25-23(16-32-36)27(38)35(18-30-25)17-28(39)10-12-34(13-11-28)26(37)22-15-31-33-24(22)14-19-4-2-1-3-5-19/h1-9,15-16,18,39H,10-14,17H2,(H,31,33)
InChIKeyYISPOVBSCDHIFW-UHFFFAOYSA-N
MW527.56 g/mol
LogP2.70
Rot. Bonds6

About 5-[[1-(5-benzyl-1H-pyrazole-4-carbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one

5-[[1-(5-benzyl-1H-pyrazole-4-carbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 121435898) has the molecular formula C28H26FN7O3 and a molecular weight of 527.56 g/mol. Its IUPAC name is 5-[[1-(5-benzyl-1H-pyrazole-4-carbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-[[1-(5-benzyl-1H-pyrazole-4-carbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID121435898
Molecular FormulaC28H26FN7O3
Molecular Weight527.56 g/mol
Exact Mass527.21
IUPAC Name5-[[1-(5-benzyl-1H-pyrazole-4-carbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=C(c1cn[nH]c1Cc1ccccc1)N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)CC1
InChIInChI=1S/C28H26FN7O3/c29-20-6-8-21(9-7-20)36-25-23(16-32-36)27(38)35(18-30-25)17-28(39)10-12-34(13-11-28)26(37)22-15-31-33-24(22)14-19-4-2-1-3-5-19/h1-9,15-16,18,39H,10-14,17H2,(H,31,33)
InChIKeyYISPOVBSCDHIFW-UHFFFAOYSA-N
XLogP2.70
TPSA121.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.56
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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
(R)-6-((4-Hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl)methyl)-2-methyl-3-(1H-pyrazol-3-yl)-2H-pyrazolo[4,3-d]pyrimidin-7(6H)-one
CID 134451448
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
1-(4-Fluorophenyl)-5-[[1-[(2-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 162652494
1-(4-Fluorophenyl)-5-[[4-hydroxy-1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 162643043
5-[(1-Benzyl-4-hydroxypiperidin-4-yl)methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 162660674
1-(4-Fluorophenyl)-5-[[4-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 162661617
1-(4-Fluorophenyl)-5-[[4-hydroxy-1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 162667820
1-(4-Fluorophenyl)-5-[[1-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 162672794
5-[(1-Benzhydryl-4-hydroxypiperidin-4-yl)methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 162675471
US11053213, Example 67
CID 134218445
US11046681, Example 103
CID 132211716

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(5-benzyl-1H-pyrazole-4-carbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 5-[[1-(5-benzyl-1H-pyrazole-4-carbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one (CID 121435898) is 5-[[1-(5-benzyl-1H-pyrazole-4-carbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-[[1-(5-benzyl-1H-pyrazole-4-carbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 5-[[1-(5-benzyl-1H-pyrazole-4-carbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one is O=C(c1cn[nH]c1Cc1ccccc1)N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)CC1.
What is the InChIKey of 5-[[1-(5-benzyl-1H-pyrazole-4-carbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is YISPOVBSCDHIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN7O3/c29-20-6-8-21(9-7-20)36-25-23(16-32-36)27(38)35(18-30-25)17-28(39)10-12-34(13-11-28)26(37)22-15-31-33-24(22)14-19-4-2-1-3-5-19/h1-9,15-16,18,39H,10-14,17H2,(H,31,33).
What are the key properties of 5-[[1-(5-benzyl-1H-pyrazole-4-carbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one?
5-[[1-(5-benzyl-1H-pyrazole-4-carbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 527.56 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(5-benzyl-1H-pyrazole-4-carbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 121435898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).