3-[5-[(2-fluoro-4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one

C21H21FN6O3 — CID 137018606

IUPAC3-[5-[(2-fluoro-4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one
SMILESCOc1ccc(Cc2nc(-c3cnn4c(C5CCNCC5)cc(=O)[nH]c34)no2)c(F)c1
InChIInChI=1S/C21H21FN6O3/c1-30-14-3-2-13(16(22)9-14)8-19-26-20(27-31-19)15-11-24-28-17(10-18(29)25-21(15)28)12-4-6-23-7-5-12/h2-3,9-12,23H,4-8H2,1H3,(H,25,29)
InChIKeyVXNWDOOIPRYGFO-UHFFFAOYSA-N
MW424.44 g/mol
LogP2.28
Rot. Bonds5

About 3-[5-[(2-fluoro-4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one

3-[5-[(2-fluoro-4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one (PubChem CID 137018606) has the molecular formula C21H21FN6O3 and a molecular weight of 424.44 g/mol. Its IUPAC name is 3-[5-[(2-fluoro-4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one.

Molecular Properties

Compound Name3-[5-[(2-fluoro-4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one
PubChem CID137018606
Molecular FormulaC21H21FN6O3
Molecular Weight424.44 g/mol
Exact Mass424.17
IUPAC Name3-[5-[(2-fluoro-4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one
SMILESCOc1ccc(Cc2nc(-c3cnn4c(C5CCNCC5)cc(=O)[nH]c34)no2)c(F)c1
InChIInChI=1S/C21H21FN6O3/c1-30-14-3-2-13(16(22)9-14)8-19-26-20(27-31-19)15-11-24-28-17(10-18(29)25-21(15)28)12-4-6-23-7-5-12/h2-3,9-12,23H,4-8H2,1H3,(H,25,29)
InChIKeyVXNWDOOIPRYGFO-UHFFFAOYSA-N
XLogP2.28
TPSA110.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2-fluoro-4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one?
The IUPAC name of 3-[5-[(2-fluoro-4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one (CID 137018606) is 3-[5-[(2-fluoro-4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one.
What is the SMILES notation for 3-[5-[(2-fluoro-4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one?
The canonical SMILES for 3-[5-[(2-fluoro-4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one is COc1ccc(Cc2nc(-c3cnn4c(C5CCNCC5)cc(=O)[nH]c34)no2)c(F)c1.
What is the InChIKey of 3-[5-[(2-fluoro-4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one?
The InChIKey is VXNWDOOIPRYGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O3/c1-30-14-3-2-13(16(22)9-14)8-19-26-20(27-31-19)15-11-24-28-17(10-18(29)25-21(15)28)12-4-6-23-7-5-12/h2-3,9-12,23H,4-8H2,1H3,(H,25,29).
What are the key properties of 3-[5-[(2-fluoro-4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one?
3-[5-[(2-fluoro-4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one has a molecular weight of 424.44 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2-fluoro-4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one is sourced from PubChem (CID 137018606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).