1-(4-fluorophenyl)-5-[[4-hydroxy-1-[1-methyl-3-(1-phenylethyl)pyrazole-4-carbonyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one

C30H30FN7O3 — CID 121435661

IUPAC1-(4-fluorophenyl)-5-[[4-hydroxy-1-[1-methyl-3-(1-phenylethyl)pyrazole-4-carbonyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(c1ccccc1)c1nn(C)cc1C(=O)N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)CC1
InChIInChI=1S/C30H30FN7O3/c1-20(21-6-4-3-5-7-21)26-25(17-35(2)34-26)29(40)36-14-12-30(41,13-15-36)18-37-19-32-27-24(28(37)39)16-33-38(27)23-10-8-22(31)9-11-23/h3-11,16-17,19-20,41H,12-15,18H2,1-2H3
InChIKeyXDKCMWAXBBXEAI-UHFFFAOYSA-N
MW555.61 g/mol
LogP3.27
Rot. Bonds6

About 1-(4-fluorophenyl)-5-[[4-hydroxy-1-[1-methyl-3-(1-phenylethyl)pyrazole-4-carbonyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one

1-(4-fluorophenyl)-5-[[4-hydroxy-1-[1-methyl-3-(1-phenylethyl)pyrazole-4-carbonyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 121435661) has the molecular formula C30H30FN7O3 and a molecular weight of 555.61 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-5-[[4-hydroxy-1-[1-methyl-3-(1-phenylethyl)pyrazole-4-carbonyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-5-[[4-hydroxy-1-[1-methyl-3-(1-phenylethyl)pyrazole-4-carbonyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID121435661
Molecular FormulaC30H30FN7O3
Molecular Weight555.61 g/mol
Exact Mass555.24
IUPAC Name1-(4-fluorophenyl)-5-[[4-hydroxy-1-[1-methyl-3-(1-phenylethyl)pyrazole-4-carbonyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(c1ccccc1)c1nn(C)cc1C(=O)N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)CC1
InChIInChI=1S/C30H30FN7O3/c1-20(21-6-4-3-5-7-21)26-25(17-35(2)34-26)29(40)36-14-12-30(41,13-15-36)18-37-19-32-27-24(28(37)39)16-33-38(27)23-10-8-22(31)9-11-23/h3-11,16-17,19-20,41H,12-15,18H2,1-2H3
InChIKeyXDKCMWAXBBXEAI-UHFFFAOYSA-N
XLogP3.27
TPSA111.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.61
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-(4-fluorophenyl)-5-[[4-hydroxy-1-[1-methyl-3-(1-phenylethyl)pyrazole-4-carbonyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one with MolForge

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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
N-[3-[3-(4-fluorobenzoyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-N-methylacetamide
CID 44452706
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
2-[[4-[[1-(4-Fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]benzonitrile
CID 162668068
US11046681, Example 141
CID 138609591
US11807646, Example 176
CID 139370451
N-(3-Acetylphenyl)-1-[1-phenyl-5-(1H-pyrrol-1-YL)-1H-pyrazole-4-carbonyl]piperidine-4-carboxamide
CID 16011975
7-(4-Fluorophenyl)-3-[[4-hydroxy-1-(4-pyrazol-1-ylbenzoyl)piperidin-4-yl]methyl]imidazo[5,1-f][1,2,4]triazin-4-one
CID 121435321
1-(4-Fluorophenyl)-5-[[4-hydroxy-1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 162642822
1-(4-Fluorophenyl)-5-[[4-hydroxy-1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 162643043
1-(4-Fluorophenyl)-5-[[1-(3-fluoro-2-pyridinyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 162645610

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-5-[[4-hydroxy-1-[1-methyl-3-(1-phenylethyl)pyrazole-4-carbonyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-(4-fluorophenyl)-5-[[4-hydroxy-1-[1-methyl-3-(1-phenylethyl)pyrazole-4-carbonyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one (CID 121435661) is 1-(4-fluorophenyl)-5-[[4-hydroxy-1-[1-methyl-3-(1-phenylethyl)pyrazole-4-carbonyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-(4-fluorophenyl)-5-[[4-hydroxy-1-[1-methyl-3-(1-phenylethyl)pyrazole-4-carbonyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-(4-fluorophenyl)-5-[[4-hydroxy-1-[1-methyl-3-(1-phenylethyl)pyrazole-4-carbonyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one is CC(c1ccccc1)c1nn(C)cc1C(=O)N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)CC1.
What is the InChIKey of 1-(4-fluorophenyl)-5-[[4-hydroxy-1-[1-methyl-3-(1-phenylethyl)pyrazole-4-carbonyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is XDKCMWAXBBXEAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN7O3/c1-20(21-6-4-3-5-7-21)26-25(17-35(2)34-26)29(40)36-14-12-30(41,13-15-36)18-37-19-32-27-24(28(37)39)16-33-38(27)23-10-8-22(31)9-11-23/h3-11,16-17,19-20,41H,12-15,18H2,1-2H3.
What are the key properties of 1-(4-fluorophenyl)-5-[[4-hydroxy-1-[1-methyl-3-(1-phenylethyl)pyrazole-4-carbonyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?
1-(4-fluorophenyl)-5-[[4-hydroxy-1-[1-methyl-3-(1-phenylethyl)pyrazole-4-carbonyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 555.61 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-5-[[4-hydroxy-1-[1-methyl-3-(1-phenylethyl)pyrazole-4-carbonyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 121435661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).