5-[1-(4-fluorophenyl)-2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one

C18H18FN5O3 — CID 169109601

IUPAC5-[1-(4-fluorophenyl)-2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=C(C(c1ccc(F)cc1)n1cnc2[nH]ncc2c1=O)N1CCC(O)CC1
InChIInChI=1S/C18H18FN5O3/c19-12-3-1-11(2-4-12)15(18(27)23-7-5-13(25)6-8-23)24-10-20-16-14(17(24)26)9-21-22-16/h1-4,9-10,13,15,25H,5-8H2,(H,21,22)
InChIKeyALCLBRBALUPRPN-UHFFFAOYSA-N
MW371.37 g/mol
LogP0.83
Rot. Bonds3

About 5-[1-(4-fluorophenyl)-2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one

5-[1-(4-fluorophenyl)-2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 169109601) has the molecular formula C18H18FN5O3 and a molecular weight of 371.37 g/mol. Its IUPAC name is 5-[1-(4-fluorophenyl)-2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-[1-(4-fluorophenyl)-2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID169109601
Molecular FormulaC18H18FN5O3
Molecular Weight371.37 g/mol
Exact Mass371.14
IUPAC Name5-[1-(4-fluorophenyl)-2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=C(C(c1ccc(F)cc1)n1cnc2[nH]ncc2c1=O)N1CCC(O)CC1
InChIInChI=1S/C18H18FN5O3/c19-12-3-1-11(2-4-12)15(18(27)23-7-5-13(25)6-8-23)24-10-20-16-14(17(24)26)9-21-22-16/h1-4,9-10,13,15,25H,5-8H2,(H,21,22)
InChIKeyALCLBRBALUPRPN-UHFFFAOYSA-N
XLogP0.83
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.37
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-fluorophenyl)-2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 5-[1-(4-fluorophenyl)-2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one (CID 169109601) is 5-[1-(4-fluorophenyl)-2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-[1-(4-fluorophenyl)-2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 5-[1-(4-fluorophenyl)-2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one is O=C(C(c1ccc(F)cc1)n1cnc2[nH]ncc2c1=O)N1CCC(O)CC1.
What is the InChIKey of 5-[1-(4-fluorophenyl)-2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is ALCLBRBALUPRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5O3/c19-12-3-1-11(2-4-12)15(18(27)23-7-5-13(25)6-8-23)24-10-20-16-14(17(24)26)9-21-22-16/h1-4,9-10,13,15,25H,5-8H2,(H,21,22).
What are the key properties of 5-[1-(4-fluorophenyl)-2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one?
5-[1-(4-fluorophenyl)-2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 371.37 g/mol, XLogP of 0.83, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-fluorophenyl)-2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 169109601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).