1-(4-fluorophenyl)-5-[[4-hydroxy-1-[(4-nitrophenyl)methyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one

C24H23FN6O4 — CID 162662207

IUPAC1-(4-fluorophenyl)-5-[[4-hydroxy-1-[(4-nitrophenyl)methyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1c2cnn(-c3ccc(F)cc3)c2ncn1CC1(O)CCN(Cc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C24H23FN6O4/c25-18-3-7-19(8-4-18)30-22-21(13-27-30)23(32)29(16-26-22)15-24(33)9-11-28(12-10-24)14-17-1-5-20(6-2-17)31(34)35/h1-8,13,16,33H,9-12,14-15H2
InChIKeyWFSMMEZIWXEAKE-UHFFFAOYSA-N
MW478.48 g/mol
LogP2.66
Rot. Bonds6

About 1-(4-fluorophenyl)-5-[[4-hydroxy-1-[(4-nitrophenyl)methyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one

1-(4-fluorophenyl)-5-[[4-hydroxy-1-[(4-nitrophenyl)methyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 162662207) has the molecular formula C24H23FN6O4 and a molecular weight of 478.48 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-5-[[4-hydroxy-1-[(4-nitrophenyl)methyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-5-[[4-hydroxy-1-[(4-nitrophenyl)methyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID162662207
Molecular FormulaC24H23FN6O4
Molecular Weight478.48 g/mol
Exact Mass478.18
IUPAC Name1-(4-fluorophenyl)-5-[[4-hydroxy-1-[(4-nitrophenyl)methyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1c2cnn(-c3ccc(F)cc3)c2ncn1CC1(O)CCN(Cc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C24H23FN6O4/c25-18-3-7-19(8-4-18)30-22-21(13-27-30)23(32)29(16-26-22)15-24(33)9-11-28(12-10-24)14-17-1-5-20(6-2-17)31(34)35/h1-8,13,16,33H,9-12,14-15H2
InChIKeyWFSMMEZIWXEAKE-UHFFFAOYSA-N
XLogP2.66
TPSA119.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.48
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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
1H-Pyrazolo(3,4-d)pyrimidin-4-one, 4,5-dihydro-5-benzyl-1-phenyl-
CID 714182
5-{2-[4-(4-Fluoro-phenyl)-piperazin-1-yl]-2-oxo-ethyl}-1-phenyl-1,5-dihydro-pyrazolo[3,4-d]pyrimidin-4-one
CID 650328
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
1-(4-Fluorophenyl)-5-[(4-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-one
CID 7518961
1-(4-Fluorophenyl)-6-methyl-5-(4-methylphenyl)-1H,4H,5H-pyrazolo[3,4-D]pyrimidin-4-one
CID 3241750
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

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-5-[[4-hydroxy-1-[(4-nitrophenyl)methyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-(4-fluorophenyl)-5-[[4-hydroxy-1-[(4-nitrophenyl)methyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one (CID 162662207) is 1-(4-fluorophenyl)-5-[[4-hydroxy-1-[(4-nitrophenyl)methyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-(4-fluorophenyl)-5-[[4-hydroxy-1-[(4-nitrophenyl)methyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-(4-fluorophenyl)-5-[[4-hydroxy-1-[(4-nitrophenyl)methyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one is O=c1c2cnn(-c3ccc(F)cc3)c2ncn1CC1(O)CCN(Cc2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 1-(4-fluorophenyl)-5-[[4-hydroxy-1-[(4-nitrophenyl)methyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is WFSMMEZIWXEAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN6O4/c25-18-3-7-19(8-4-18)30-22-21(13-27-30)23(32)29(16-26-22)15-24(33)9-11-28(12-10-24)14-17-1-5-20(6-2-17)31(34)35/h1-8,13,16,33H,9-12,14-15H2.
What are the key properties of 1-(4-fluorophenyl)-5-[[4-hydroxy-1-[(4-nitrophenyl)methyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?
1-(4-fluorophenyl)-5-[[4-hydroxy-1-[(4-nitrophenyl)methyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 478.48 g/mol, XLogP of 2.66, 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-[(4-nitrophenyl)methyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 162662207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).