5-[(1-acetyl-4-hydroxypiperidin-4-yl)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one

C20H20F3N5O3 — CID 121435634

IUPAC5-[(1-acetyl-4-hydroxypiperidin-4-yl)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(=O)N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(C(F)(F)F)cc3)c2=O)CC1
InChIInChI=1S/C20H20F3N5O3/c1-13(29)26-8-6-19(31,7-9-26)11-27-12-24-17-16(18(27)30)10-25-28(17)15-4-2-14(3-5-15)20(21,22)23/h2-5,10,12,31H,6-9,11H2,1H3
InChIKeyLBFZYQMTRVYDTD-UHFFFAOYSA-N
MW435.41 g/mol
LogP1.97
Rot. Bonds3

About 5-[(1-acetyl-4-hydroxypiperidin-4-yl)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one

5-[(1-acetyl-4-hydroxypiperidin-4-yl)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 121435634) has the molecular formula C20H20F3N5O3 and a molecular weight of 435.41 g/mol. Its IUPAC name is 5-[(1-acetyl-4-hydroxypiperidin-4-yl)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-[(1-acetyl-4-hydroxypiperidin-4-yl)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID121435634
Molecular FormulaC20H20F3N5O3
Molecular Weight435.41 g/mol
Exact Mass435.15
IUPAC Name5-[(1-acetyl-4-hydroxypiperidin-4-yl)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(=O)N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(C(F)(F)F)cc3)c2=O)CC1
InChIInChI=1S/C20H20F3N5O3/c1-13(29)26-8-6-19(31,7-9-26)11-27-12-24-17-16(18(27)30)10-25-28(17)15-4-2-14(3-5-15)20(21,22)23/h2-5,10,12,31H,6-9,11H2,1H3
InChIKeyLBFZYQMTRVYDTD-UHFFFAOYSA-N
XLogP1.97
TPSA93.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.41
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(1-acetyl-4-hydroxypiperidin-4-yl)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 5-[(1-acetyl-4-hydroxypiperidin-4-yl)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one (CID 121435634) is 5-[(1-acetyl-4-hydroxypiperidin-4-yl)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-[(1-acetyl-4-hydroxypiperidin-4-yl)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 5-[(1-acetyl-4-hydroxypiperidin-4-yl)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one is CC(=O)N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(C(F)(F)F)cc3)c2=O)CC1.
What is the InChIKey of 5-[(1-acetyl-4-hydroxypiperidin-4-yl)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is LBFZYQMTRVYDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O3/c1-13(29)26-8-6-19(31,7-9-26)11-27-12-24-17-16(18(27)30)10-25-28(17)15-4-2-14(3-5-15)20(21,22)23/h2-5,10,12,31H,6-9,11H2,1H3.
What are the key properties of 5-[(1-acetyl-4-hydroxypiperidin-4-yl)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one?
5-[(1-acetyl-4-hydroxypiperidin-4-yl)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 435.41 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-acetyl-4-hydroxypiperidin-4-yl)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 121435634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).