1-(4-fluorophenyl)-3-methyl-6-(3,4,5-trimethoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

C21H19FN4O4 — CID 155808854

IUPAC1-(4-fluorophenyl)-3-methyl-6-(3,4,5-trimethoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCOc1cc(-c2nc3c(c(C)nn3-c3ccc(F)cc3)c(=O)[nH]2)cc(OC)c1OC
InChIInChI=1S/C21H19FN4O4/c1-11-17-20(26(25-11)14-7-5-13(22)6-8-14)23-19(24-21(17)27)12-9-15(28-2)18(30-4)16(10-12)29-3/h5-10H,1-4H3,(H,23,24,27)
InChIKeyXSJMYQFCKXKXDM-UHFFFAOYSA-N
MW410.41 g/mol
LogP3.25
Rot. Bonds5

About 1-(4-fluorophenyl)-3-methyl-6-(3,4,5-trimethoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-(4-fluorophenyl)-3-methyl-6-(3,4,5-trimethoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 155808854) has the molecular formula C21H19FN4O4 and a molecular weight of 410.41 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-methyl-6-(3,4,5-trimethoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-methyl-6-(3,4,5-trimethoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID155808854
Molecular FormulaC21H19FN4O4
Molecular Weight410.41 g/mol
Exact Mass410.14
IUPAC Name1-(4-fluorophenyl)-3-methyl-6-(3,4,5-trimethoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCOc1cc(-c2nc3c(c(C)nn3-c3ccc(F)cc3)c(=O)[nH]2)cc(OC)c1OC
InChIInChI=1S/C21H19FN4O4/c1-11-17-20(26(25-11)14-7-5-13(22)6-8-14)23-19(24-21(17)27)12-9-15(28-2)18(30-4)16(10-12)29-3/h5-10H,1-4H3,(H,23,24,27)
InChIKeyXSJMYQFCKXKXDM-UHFFFAOYSA-N
XLogP3.25
TPSA91.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-methyl-6-(3,4,5-trimethoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-(4-fluorophenyl)-3-methyl-6-(3,4,5-trimethoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 155808854) is 1-(4-fluorophenyl)-3-methyl-6-(3,4,5-trimethoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-(4-fluorophenyl)-3-methyl-6-(3,4,5-trimethoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-(4-fluorophenyl)-3-methyl-6-(3,4,5-trimethoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is COc1cc(-c2nc3c(c(C)nn3-c3ccc(F)cc3)c(=O)[nH]2)cc(OC)c1OC.
What is the InChIKey of 1-(4-fluorophenyl)-3-methyl-6-(3,4,5-trimethoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is XSJMYQFCKXKXDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O4/c1-11-17-20(26(25-11)14-7-5-13(22)6-8-14)23-19(24-21(17)27)12-9-15(28-2)18(30-4)16(10-12)29-3/h5-10H,1-4H3,(H,23,24,27).
What are the key properties of 1-(4-fluorophenyl)-3-methyl-6-(3,4,5-trimethoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-(4-fluorophenyl)-3-methyl-6-(3,4,5-trimethoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 410.41 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-methyl-6-(3,4,5-trimethoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 155808854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).