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

C22H21FN6O3 — CID 91891331

IUPAC2-[3-[1-[2-(3-fluorophenyl)acetyl]piperidin-3-yl]-1,2,4-oxadiazol-5-yl]-6-methyl-5H-pyrazolo[1,5-a]pyrazin-4-one
SMILESCc1cn2nc(-c3nc(C4CCCN(C(=O)Cc5cccc(F)c5)C4)no3)cc2c(=O)[nH]1
InChIInChI=1S/C22H21FN6O3/c1-13-11-29-18(21(31)24-13)10-17(26-29)22-25-20(27-32-22)15-5-3-7-28(12-15)19(30)9-14-4-2-6-16(23)8-14/h2,4,6,8,10-11,15H,3,5,7,9,12H2,1H3,(H,24,31)
InChIKeyOETSHJUGSUSGOP-UHFFFAOYSA-N
MW436.45 g/mol
LogP2.47
Rot. Bonds4

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

2-[3-[1-[2-(3-fluorophenyl)acetyl]piperidin-3-yl]-1,2,4-oxadiazol-5-yl]-6-methyl-5H-pyrazolo[1,5-a]pyrazin-4-one (PubChem CID 91891331) has the molecular formula C22H21FN6O3 and a molecular weight of 436.45 g/mol. Its IUPAC name is 2-[3-[1-[2-(3-fluorophenyl)acetyl]piperidin-3-yl]-1,2,4-oxadiazol-5-yl]-6-methyl-5H-pyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Name2-[3-[1-[2-(3-fluorophenyl)acetyl]piperidin-3-yl]-1,2,4-oxadiazol-5-yl]-6-methyl-5H-pyrazolo[1,5-a]pyrazin-4-one
PubChem CID91891331
Molecular FormulaC22H21FN6O3
Molecular Weight436.45 g/mol
Exact Mass436.17
IUPAC Name2-[3-[1-[2-(3-fluorophenyl)acetyl]piperidin-3-yl]-1,2,4-oxadiazol-5-yl]-6-methyl-5H-pyrazolo[1,5-a]pyrazin-4-one
SMILESCc1cn2nc(-c3nc(C4CCCN(C(=O)Cc5cccc(F)c5)C4)no3)cc2c(=O)[nH]1
InChIInChI=1S/C22H21FN6O3/c1-13-11-29-18(21(31)24-13)10-17(26-29)22-25-20(27-32-22)15-5-3-7-28(12-15)19(30)9-14-4-2-6-16(23)8-14/h2,4,6,8,10-11,15H,3,5,7,9,12H2,1H3,(H,24,31)
InChIKeyOETSHJUGSUSGOP-UHFFFAOYSA-N
XLogP2.47
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.45
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[2-(3-fluorophenyl)acetyl]piperidin-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-[2-(3-fluorophenyl)acetyl]piperidin-3-yl]-1,2,4-oxadiazol-5-yl]-6-methyl-5H-pyrazolo[1,5-a]pyrazin-4-one (CID 91891331) is 2-[3-[1-[2-(3-fluorophenyl)acetyl]piperidin-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-[2-(3-fluorophenyl)acetyl]piperidin-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-[2-(3-fluorophenyl)acetyl]piperidin-3-yl]-1,2,4-oxadiazol-5-yl]-6-methyl-5H-pyrazolo[1,5-a]pyrazin-4-one is Cc1cn2nc(-c3nc(C4CCCN(C(=O)Cc5cccc(F)c5)C4)no3)cc2c(=O)[nH]1.
What is the InChIKey of 2-[3-[1-[2-(3-fluorophenyl)acetyl]piperidin-3-yl]-1,2,4-oxadiazol-5-yl]-6-methyl-5H-pyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is OETSHJUGSUSGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O3/c1-13-11-29-18(21(31)24-13)10-17(26-29)22-25-20(27-32-22)15-5-3-7-28(12-15)19(30)9-14-4-2-6-16(23)8-14/h2,4,6,8,10-11,15H,3,5,7,9,12H2,1H3,(H,24,31).
What are the key properties of 2-[3-[1-[2-(3-fluorophenyl)acetyl]piperidin-3-yl]-1,2,4-oxadiazol-5-yl]-6-methyl-5H-pyrazolo[1,5-a]pyrazin-4-one?
2-[3-[1-[2-(3-fluorophenyl)acetyl]piperidin-3-yl]-1,2,4-oxadiazol-5-yl]-6-methyl-5H-pyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 436.45 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-[2-(3-fluorophenyl)acetyl]piperidin-3-yl]-1,2,4-oxadiazol-5-yl]-6-methyl-5H-pyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 91891331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).