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

C17H22N6O4S — CID 137018380

IUPAC7-piperidin-4-yl-3-[3-(propan-2-ylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one
SMILESCC(C)S(=O)(=O)Cc1noc(-c2cnn3c(C4CCNCC4)cc(=O)[nH]c23)n1
InChIInChI=1S/C17H22N6O4S/c1-10(2)28(25,26)9-14-20-17(27-22-14)12-8-19-23-13(7-15(24)21-16(12)23)11-3-5-18-6-4-11/h7-8,10-11,18H,3-6,9H2,1-2H3,(H,21,24)
InChIKeyWKQWEIFRIKIHJU-UHFFFAOYSA-N
MW406.47 g/mol
LogP0.86
Rot. Bonds5

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

7-piperidin-4-yl-3-[3-(propan-2-ylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one (PubChem CID 137018380) has the molecular formula C17H22N6O4S and a molecular weight of 406.47 g/mol. Its IUPAC name is 7-piperidin-4-yl-3-[3-(propan-2-ylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-piperidin-4-yl-3-[3-(propan-2-ylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one
PubChem CID137018380
Molecular FormulaC17H22N6O4S
Molecular Weight406.47 g/mol
Exact Mass406.14
IUPAC Name7-piperidin-4-yl-3-[3-(propan-2-ylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one
SMILESCC(C)S(=O)(=O)Cc1noc(-c2cnn3c(C4CCNCC4)cc(=O)[nH]c23)n1
InChIInChI=1S/C17H22N6O4S/c1-10(2)28(25,26)9-14-20-17(27-22-14)12-8-19-23-13(7-15(24)21-16(12)23)11-3-5-18-6-4-11/h7-8,10-11,18H,3-6,9H2,1-2H3,(H,21,24)
InChIKeyWKQWEIFRIKIHJU-UHFFFAOYSA-N
XLogP0.86
TPSA135.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-piperidin-4-yl-3-[3-(propan-2-ylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one?
The IUPAC name of 7-piperidin-4-yl-3-[3-(propan-2-ylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one (CID 137018380) is 7-piperidin-4-yl-3-[3-(propan-2-ylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one.
What is the SMILES notation for 7-piperidin-4-yl-3-[3-(propan-2-ylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one?
The canonical SMILES for 7-piperidin-4-yl-3-[3-(propan-2-ylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one is CC(C)S(=O)(=O)Cc1noc(-c2cnn3c(C4CCNCC4)cc(=O)[nH]c23)n1.
What is the InChIKey of 7-piperidin-4-yl-3-[3-(propan-2-ylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one?
The InChIKey is WKQWEIFRIKIHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O4S/c1-10(2)28(25,26)9-14-20-17(27-22-14)12-8-19-23-13(7-15(24)21-16(12)23)11-3-5-18-6-4-11/h7-8,10-11,18H,3-6,9H2,1-2H3,(H,21,24).
What are the key properties of 7-piperidin-4-yl-3-[3-(propan-2-ylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one?
7-piperidin-4-yl-3-[3-(propan-2-ylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one has a molecular weight of 406.47 g/mol, XLogP of 0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-piperidin-4-yl-3-[3-(propan-2-ylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one is sourced from PubChem (CID 137018380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).