3-amino-6-(4-chlorophenyl)-5-(4-fluorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-one

C17H11ClFN5O — CID 15951646

IUPAC3-amino-6-(4-chlorophenyl)-5-(4-fluorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESNc1[nH]nc2nc(-c3ccc(Cl)cc3)n(-c3ccc(F)cc3)c(=O)c12
InChIInChI=1S/C17H11ClFN5O/c18-10-3-1-9(2-4-10)16-21-15-13(14(20)22-23-15)17(25)24(16)12-7-5-11(19)6-8-12/h1-8H,(H3,20,22,23)
InChIKeyOWOGTFBRAOTBDV-UHFFFAOYSA-N
MW355.76 g/mol
LogP3.15
Rot. Bonds2

About 3-amino-6-(4-chlorophenyl)-5-(4-fluorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-one

3-amino-6-(4-chlorophenyl)-5-(4-fluorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 15951646) has the molecular formula C17H11ClFN5O and a molecular weight of 355.76 g/mol. Its IUPAC name is 3-amino-6-(4-chlorophenyl)-5-(4-fluorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-amino-6-(4-chlorophenyl)-5-(4-fluorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-one
PubChem CID15951646
Molecular FormulaC17H11ClFN5O
Molecular Weight355.76 g/mol
Exact Mass355.06
IUPAC Name3-amino-6-(4-chlorophenyl)-5-(4-fluorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESNc1[nH]nc2nc(-c3ccc(Cl)cc3)n(-c3ccc(F)cc3)c(=O)c12
InChIInChI=1S/C17H11ClFN5O/c18-10-3-1-9(2-4-10)16-21-15-13(14(20)22-23-15)17(25)24(16)12-7-5-11(19)6-8-12/h1-8H,(H3,20,22,23)
InChIKeyOWOGTFBRAOTBDV-UHFFFAOYSA-N
XLogP3.15
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.76
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-(4-chlorophenyl)-5-(4-fluorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 3-amino-6-(4-chlorophenyl)-5-(4-fluorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-one (CID 15951646) is 3-amino-6-(4-chlorophenyl)-5-(4-fluorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-amino-6-(4-chlorophenyl)-5-(4-fluorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 3-amino-6-(4-chlorophenyl)-5-(4-fluorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-one is Nc1[nH]nc2nc(-c3ccc(Cl)cc3)n(-c3ccc(F)cc3)c(=O)c12.
What is the InChIKey of 3-amino-6-(4-chlorophenyl)-5-(4-fluorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The InChIKey is OWOGTFBRAOTBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClFN5O/c18-10-3-1-9(2-4-10)16-21-15-13(14(20)22-23-15)17(25)24(16)12-7-5-11(19)6-8-12/h1-8H,(H3,20,22,23).
What are the key properties of 3-amino-6-(4-chlorophenyl)-5-(4-fluorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-one?
3-amino-6-(4-chlorophenyl)-5-(4-fluorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 355.76 g/mol, XLogP of 3.15, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-(4-chlorophenyl)-5-(4-fluorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 15951646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).