2-[3-(1-benzoylpiperidin-3-yl)-1,2,4-oxadiazol-5-yl]-6-methyl-5H-pyrazolo[1,5-a]pyrazin-4-one

C21H20N6O3 — CID 91891339

IUPAC2-[3-(1-benzoylpiperidin-3-yl)-1,2,4-oxadiazol-5-yl]-6-methyl-5H-pyrazolo[1,5-a]pyrazin-4-one
SMILESCc1cn2nc(-c3nc(C4CCCN(C(=O)c5ccccc5)C4)no3)cc2c(=O)[nH]1
InChIInChI=1S/C21H20N6O3/c1-13-11-27-17(19(28)22-13)10-16(24-27)20-23-18(25-30-20)15-8-5-9-26(12-15)21(29)14-6-3-2-4-7-14/h2-4,6-7,10-11,15H,5,8-9,12H2,1H3,(H,22,28)
InChIKeyIAUMKEBIJIFOIX-UHFFFAOYSA-N
MW404.43 g/mol
LogP2.40
Rot. Bonds3

About 2-[3-(1-benzoylpiperidin-3-yl)-1,2,4-oxadiazol-5-yl]-6-methyl-5H-pyrazolo[1,5-a]pyrazin-4-one

2-[3-(1-benzoylpiperidin-3-yl)-1,2,4-oxadiazol-5-yl]-6-methyl-5H-pyrazolo[1,5-a]pyrazin-4-one (PubChem CID 91891339) has the molecular formula C21H20N6O3 and a molecular weight of 404.43 g/mol. Its IUPAC name is 2-[3-(1-benzoylpiperidin-3-yl)-1,2,4-oxadiazol-5-yl]-6-methyl-5H-pyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Name2-[3-(1-benzoylpiperidin-3-yl)-1,2,4-oxadiazol-5-yl]-6-methyl-5H-pyrazolo[1,5-a]pyrazin-4-one
PubChem CID91891339
Molecular FormulaC21H20N6O3
Molecular Weight404.43 g/mol
Exact Mass404.16
IUPAC Name2-[3-(1-benzoylpiperidin-3-yl)-1,2,4-oxadiazol-5-yl]-6-methyl-5H-pyrazolo[1,5-a]pyrazin-4-one
SMILESCc1cn2nc(-c3nc(C4CCCN(C(=O)c5ccccc5)C4)no3)cc2c(=O)[nH]1
InChIInChI=1S/C21H20N6O3/c1-13-11-27-17(19(28)22-13)10-16(24-27)20-23-18(25-30-20)15-8-5-9-26(12-15)21(29)14-6-3-2-4-7-14/h2-4,6-7,10-11,15H,5,8-9,12H2,1H3,(H,22,28)
InChIKeyIAUMKEBIJIFOIX-UHFFFAOYSA-N
XLogP2.40
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-benzoylpiperidin-3-yl)-1,2,4-oxadiazol-5-yl]-6-methyl-5H-pyrazolo[1,5-a]pyrazin-4-one?
The IUPAC name of 2-[3-(1-benzoylpiperidin-3-yl)-1,2,4-oxadiazol-5-yl]-6-methyl-5H-pyrazolo[1,5-a]pyrazin-4-one (CID 91891339) is 2-[3-(1-benzoylpiperidin-3-yl)-1,2,4-oxadiazol-5-yl]-6-methyl-5H-pyrazolo[1,5-a]pyrazin-4-one.
What is the SMILES notation for 2-[3-(1-benzoylpiperidin-3-yl)-1,2,4-oxadiazol-5-yl]-6-methyl-5H-pyrazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for 2-[3-(1-benzoylpiperidin-3-yl)-1,2,4-oxadiazol-5-yl]-6-methyl-5H-pyrazolo[1,5-a]pyrazin-4-one is Cc1cn2nc(-c3nc(C4CCCN(C(=O)c5ccccc5)C4)no3)cc2c(=O)[nH]1.
What is the InChIKey of 2-[3-(1-benzoylpiperidin-3-yl)-1,2,4-oxadiazol-5-yl]-6-methyl-5H-pyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is IAUMKEBIJIFOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3/c1-13-11-27-17(19(28)22-13)10-16(24-27)20-23-18(25-30-20)15-8-5-9-26(12-15)21(29)14-6-3-2-4-7-14/h2-4,6-7,10-11,15H,5,8-9,12H2,1H3,(H,22,28).
What are the key properties of 2-[3-(1-benzoylpiperidin-3-yl)-1,2,4-oxadiazol-5-yl]-6-methyl-5H-pyrazolo[1,5-a]pyrazin-4-one?
2-[3-(1-benzoylpiperidin-3-yl)-1,2,4-oxadiazol-5-yl]-6-methyl-5H-pyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 404.43 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-benzoylpiperidin-3-yl)-1,2,4-oxadiazol-5-yl]-6-methyl-5H-pyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 91891339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).