1-(2,3-difluorophenyl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C19H11F5N4O2 — CID 135884611

IUPAC1-(2,3-difluorophenyl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(Cc2ccccc2OC(F)(F)F)nc2c1cnn2-c1cccc(F)c1F
InChIInChI=1S/C19H11F5N4O2/c20-12-5-3-6-13(16(12)21)28-17-11(9-25-28)18(29)27-15(26-17)8-10-4-1-2-7-14(10)30-19(22,23)24/h1-7,9H,8H2,(H,26,27,29)
InChIKeyTYLFZLYGGKSDRS-UHFFFAOYSA-N
MW422.31 g/mol
LogP3.88
Rot. Bonds4

About 1-(2,3-difluorophenyl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-(2,3-difluorophenyl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135884611) has the molecular formula C19H11F5N4O2 and a molecular weight of 422.31 g/mol. Its IUPAC name is 1-(2,3-difluorophenyl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-(2,3-difluorophenyl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135884611
Molecular FormulaC19H11F5N4O2
Molecular Weight422.31 g/mol
Exact Mass422.08
IUPAC Name1-(2,3-difluorophenyl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(Cc2ccccc2OC(F)(F)F)nc2c1cnn2-c1cccc(F)c1F
InChIInChI=1S/C19H11F5N4O2/c20-12-5-3-6-13(16(12)21)28-17-11(9-25-28)18(29)27-15(26-17)8-10-4-1-2-7-14(10)30-19(22,23)24/h1-7,9H,8H2,(H,26,27,29)
InChIKeyTYLFZLYGGKSDRS-UHFFFAOYSA-N
XLogP3.88
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.31
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-difluorophenyl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-(2,3-difluorophenyl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135884611) is 1-(2,3-difluorophenyl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-(2,3-difluorophenyl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-(2,3-difluorophenyl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is O=c1[nH]c(Cc2ccccc2OC(F)(F)F)nc2c1cnn2-c1cccc(F)c1F.
What is the InChIKey of 1-(2,3-difluorophenyl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is TYLFZLYGGKSDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F5N4O2/c20-12-5-3-6-13(16(12)21)28-17-11(9-25-28)18(29)27-15(26-17)8-10-4-1-2-7-14(10)30-19(22,23)24/h1-7,9H,8H2,(H,26,27,29).
What are the key properties of 1-(2,3-difluorophenyl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-(2,3-difluorophenyl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 422.31 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-difluorophenyl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135884611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).