1-(4-fluorophenyl)-5-[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]pyrazolo[5,4-d]pyrimidin-4-one

C23H21FN4O3 — CID 46536149

IUPAC1-(4-fluorophenyl)-5-[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]pyrazolo[5,4-d]pyrimidin-4-one
SMILESC=CCc1ccccc1OCC(O)Cn1cnc2c(cnn2-c2ccc(F)cc2)c1=O
InChIInChI=1S/C23H21FN4O3/c1-2-5-16-6-3-4-7-21(16)31-14-19(29)13-27-15-25-22-20(23(27)30)12-26-28(22)18-10-8-17(24)9-11-18/h2-4,6-12,15,19,29H,1,5,13-14H2
InChIKeyPDQXEEASENPHLF-UHFFFAOYSA-N
MW420.44 g/mol
LogP2.89
Rot. Bonds8

About 1-(4-fluorophenyl)-5-[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]pyrazolo[5,4-d]pyrimidin-4-one

1-(4-fluorophenyl)-5-[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 46536149) has the molecular formula C23H21FN4O3 and a molecular weight of 420.44 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-5-[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-5-[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID46536149
Molecular FormulaC23H21FN4O3
Molecular Weight420.44 g/mol
Exact Mass420.16
IUPAC Name1-(4-fluorophenyl)-5-[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]pyrazolo[5,4-d]pyrimidin-4-one
SMILESC=CCc1ccccc1OCC(O)Cn1cnc2c(cnn2-c2ccc(F)cc2)c1=O
InChIInChI=1S/C23H21FN4O3/c1-2-5-16-6-3-4-7-21(16)31-14-19(29)13-27-15-25-22-20(23(27)30)12-26-28(22)18-10-8-17(24)9-11-18/h2-4,6-12,15,19,29H,1,5,13-14H2
InChIKeyPDQXEEASENPHLF-UHFFFAOYSA-N
XLogP2.89
TPSA82.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-(4-fluorophenyl)-5-[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]pyrazolo[5,4-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-5-[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-(4-fluorophenyl)-5-[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]pyrazolo[5,4-d]pyrimidin-4-one (CID 46536149) is 1-(4-fluorophenyl)-5-[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-(4-fluorophenyl)-5-[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-(4-fluorophenyl)-5-[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]pyrazolo[5,4-d]pyrimidin-4-one is C=CCc1ccccc1OCC(O)Cn1cnc2c(cnn2-c2ccc(F)cc2)c1=O.
What is the InChIKey of 1-(4-fluorophenyl)-5-[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is PDQXEEASENPHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O3/c1-2-5-16-6-3-4-7-21(16)31-14-19(29)13-27-15-25-22-20(23(27)30)12-26-28(22)18-10-8-17(24)9-11-18/h2-4,6-12,15,19,29H,1,5,13-14H2.
What are the key properties of 1-(4-fluorophenyl)-5-[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]pyrazolo[5,4-d]pyrimidin-4-one?
1-(4-fluorophenyl)-5-[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 420.44 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-5-[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 46536149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).