5-(4-chlorophenyl)-1-phenyl-6-(4-pyrimidin-4-ylphenyl)pyrazolo[5,4-d]pyrimidin-4-one

C27H17ClN6O — CID 11684359

IUPAC5-(4-chlorophenyl)-1-phenyl-6-(4-pyrimidin-4-ylphenyl)pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1c2cnn(-c3ccccc3)c2nc(-c2ccc(-c3ccncn3)cc2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C27H17ClN6O/c28-20-10-12-21(13-11-20)33-25(19-8-6-18(7-9-19)24-14-15-29-17-30-24)32-26-23(27(33)35)16-31-34(26)22-4-2-1-3-5-22/h1-17H
InChIKeyLCOWGKUNACIEMB-UHFFFAOYSA-N
MW476.93 g/mol
LogP5.35
Rot. Bonds4

About 5-(4-chlorophenyl)-1-phenyl-6-(4-pyrimidin-4-ylphenyl)pyrazolo[5,4-d]pyrimidin-4-one

5-(4-chlorophenyl)-1-phenyl-6-(4-pyrimidin-4-ylphenyl)pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 11684359) has the molecular formula C27H17ClN6O and a molecular weight of 476.93 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-1-phenyl-6-(4-pyrimidin-4-ylphenyl)pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-1-phenyl-6-(4-pyrimidin-4-ylphenyl)pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID11684359
Molecular FormulaC27H17ClN6O
Molecular Weight476.93 g/mol
Exact Mass476.12
IUPAC Name5-(4-chlorophenyl)-1-phenyl-6-(4-pyrimidin-4-ylphenyl)pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1c2cnn(-c3ccccc3)c2nc(-c2ccc(-c3ccncn3)cc2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C27H17ClN6O/c28-20-10-12-21(13-11-20)33-25(19-8-6-18(7-9-19)24-14-15-29-17-30-24)32-26-23(27(33)35)16-31-34(26)22-4-2-1-3-5-22/h1-17H
InChIKeyLCOWGKUNACIEMB-UHFFFAOYSA-N
XLogP5.35
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.93
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-1-phenyl-6-(4-pyrimidin-4-ylphenyl)pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 5-(4-chlorophenyl)-1-phenyl-6-(4-pyrimidin-4-ylphenyl)pyrazolo[5,4-d]pyrimidin-4-one (CID 11684359) is 5-(4-chlorophenyl)-1-phenyl-6-(4-pyrimidin-4-ylphenyl)pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-(4-chlorophenyl)-1-phenyl-6-(4-pyrimidin-4-ylphenyl)pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 5-(4-chlorophenyl)-1-phenyl-6-(4-pyrimidin-4-ylphenyl)pyrazolo[5,4-d]pyrimidin-4-one is O=c1c2cnn(-c3ccccc3)c2nc(-c2ccc(-c3ccncn3)cc2)n1-c1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-1-phenyl-6-(4-pyrimidin-4-ylphenyl)pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is LCOWGKUNACIEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17ClN6O/c28-20-10-12-21(13-11-20)33-25(19-8-6-18(7-9-19)24-14-15-29-17-30-24)32-26-23(27(33)35)16-31-34(26)22-4-2-1-3-5-22/h1-17H.
What are the key properties of 5-(4-chlorophenyl)-1-phenyl-6-(4-pyrimidin-4-ylphenyl)pyrazolo[5,4-d]pyrimidin-4-one?
5-(4-chlorophenyl)-1-phenyl-6-(4-pyrimidin-4-ylphenyl)pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 476.93 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-1-phenyl-6-(4-pyrimidin-4-ylphenyl)pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 11684359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).