3-benzyl-5-[[4-(1H-pyrazol-4-yl)piperidin-1-yl]methyl]-1,2,4-oxadiazole

C18H21N5O — CID 86773469

IUPAC3-benzyl-5-[[4-(1H-pyrazol-4-yl)piperidin-1-yl]methyl]-1,2,4-oxadiazole
SMILESc1ccc(Cc2noc(CN3CCC(c4cn[nH]c4)CC3)n2)cc1
InChIInChI=1S/C18H21N5O/c1-2-4-14(5-3-1)10-17-21-18(24-22-17)13-23-8-6-15(7-9-23)16-11-19-20-12-16/h1-5,11-12,15H,6-10,13H2,(H,19,20)
InChIKeyYKTBWSPASYLSFX-UHFFFAOYSA-N
MW323.40 g/mol
LogP2.76
Rot. Bonds5

About 3-benzyl-5-[[4-(1H-pyrazol-4-yl)piperidin-1-yl]methyl]-1,2,4-oxadiazole

3-benzyl-5-[[4-(1H-pyrazol-4-yl)piperidin-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 86773469) has the molecular formula C18H21N5O and a molecular weight of 323.40 g/mol. Its IUPAC name is 3-benzyl-5-[[4-(1H-pyrazol-4-yl)piperidin-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-benzyl-5-[[4-(1H-pyrazol-4-yl)piperidin-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID86773469
Molecular FormulaC18H21N5O
Molecular Weight323.40 g/mol
Exact Mass323.17
IUPAC Name3-benzyl-5-[[4-(1H-pyrazol-4-yl)piperidin-1-yl]methyl]-1,2,4-oxadiazole
SMILESc1ccc(Cc2noc(CN3CCC(c4cn[nH]c4)CC3)n2)cc1
InChIInChI=1S/C18H21N5O/c1-2-4-14(5-3-1)10-17-21-18(24-22-17)13-23-8-6-15(7-9-23)16-11-19-20-12-16/h1-5,11-12,15H,6-10,13H2,(H,19,20)
InChIKeyYKTBWSPASYLSFX-UHFFFAOYSA-N
XLogP2.76
TPSA70.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-[[4-(1H-pyrazol-4-yl)piperidin-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-benzyl-5-[[4-(1H-pyrazol-4-yl)piperidin-1-yl]methyl]-1,2,4-oxadiazole (CID 86773469) is 3-benzyl-5-[[4-(1H-pyrazol-4-yl)piperidin-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-benzyl-5-[[4-(1H-pyrazol-4-yl)piperidin-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-benzyl-5-[[4-(1H-pyrazol-4-yl)piperidin-1-yl]methyl]-1,2,4-oxadiazole is c1ccc(Cc2noc(CN3CCC(c4cn[nH]c4)CC3)n2)cc1.
What is the InChIKey of 3-benzyl-5-[[4-(1H-pyrazol-4-yl)piperidin-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is YKTBWSPASYLSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O/c1-2-4-14(5-3-1)10-17-21-18(24-22-17)13-23-8-6-15(7-9-23)16-11-19-20-12-16/h1-5,11-12,15H,6-10,13H2,(H,19,20).
What are the key properties of 3-benzyl-5-[[4-(1H-pyrazol-4-yl)piperidin-1-yl]methyl]-1,2,4-oxadiazole?
3-benzyl-5-[[4-(1H-pyrazol-4-yl)piperidin-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 323.40 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-[[4-(1H-pyrazol-4-yl)piperidin-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 86773469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).