3-[3-(piperidin-1-ylmethyl)phenyl]-5-[3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazol-5-yl]-1,2,4-oxadiazole

C23H27N7O — CID 166201264

IUPAC3-[3-(piperidin-1-ylmethyl)phenyl]-5-[3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazol-5-yl]-1,2,4-oxadiazole
SMILESCc1nn(C)c(C)c1-c1cc(-c2nc(-c3cccc(CN4CCCCC4)c3)no2)[nH]n1
InChIInChI=1S/C23H27N7O/c1-15-21(16(2)29(3)27-15)19-13-20(26-25-19)23-24-22(28-31-23)18-9-7-8-17(12-18)14-30-10-5-4-6-11-30/h7-9,12-13H,4-6,10-11,14H2,1-3H3,(H,25,26)
InChIKeyDSGZNPLYCLDUDI-UHFFFAOYSA-N
MW417.52 g/mol
LogP4.13
Rot. Bonds5

About 3-[3-(piperidin-1-ylmethyl)phenyl]-5-[3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazol-5-yl]-1,2,4-oxadiazole

3-[3-(piperidin-1-ylmethyl)phenyl]-5-[3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazol-5-yl]-1,2,4-oxadiazole (PubChem CID 166201264) has the molecular formula C23H27N7O and a molecular weight of 417.52 g/mol. Its IUPAC name is 3-[3-(piperidin-1-ylmethyl)phenyl]-5-[3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazol-5-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[3-(piperidin-1-ylmethyl)phenyl]-5-[3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazol-5-yl]-1,2,4-oxadiazole
PubChem CID166201264
Molecular FormulaC23H27N7O
Molecular Weight417.52 g/mol
Exact Mass417.23
IUPAC Name3-[3-(piperidin-1-ylmethyl)phenyl]-5-[3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazol-5-yl]-1,2,4-oxadiazole
SMILESCc1nn(C)c(C)c1-c1cc(-c2nc(-c3cccc(CN4CCCCC4)c3)no2)[nH]n1
InChIInChI=1S/C23H27N7O/c1-15-21(16(2)29(3)27-15)19-13-20(26-25-19)23-24-22(28-31-23)18-9-7-8-17(12-18)14-30-10-5-4-6-11-30/h7-9,12-13H,4-6,10-11,14H2,1-3H3,(H,25,26)
InChIKeyDSGZNPLYCLDUDI-UHFFFAOYSA-N
XLogP4.13
TPSA88.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.52
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(piperidin-1-ylmethyl)phenyl]-5-[3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazol-5-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-[3-(piperidin-1-ylmethyl)phenyl]-5-[3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazol-5-yl]-1,2,4-oxadiazole (CID 166201264) is 3-[3-(piperidin-1-ylmethyl)phenyl]-5-[3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazol-5-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[3-(piperidin-1-ylmethyl)phenyl]-5-[3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazol-5-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[3-(piperidin-1-ylmethyl)phenyl]-5-[3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazol-5-yl]-1,2,4-oxadiazole is Cc1nn(C)c(C)c1-c1cc(-c2nc(-c3cccc(CN4CCCCC4)c3)no2)[nH]n1.
What is the InChIKey of 3-[3-(piperidin-1-ylmethyl)phenyl]-5-[3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazol-5-yl]-1,2,4-oxadiazole?
The InChIKey is DSGZNPLYCLDUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O/c1-15-21(16(2)29(3)27-15)19-13-20(26-25-19)23-24-22(28-31-23)18-9-7-8-17(12-18)14-30-10-5-4-6-11-30/h7-9,12-13H,4-6,10-11,14H2,1-3H3,(H,25,26).
What are the key properties of 3-[3-(piperidin-1-ylmethyl)phenyl]-5-[3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazol-5-yl]-1,2,4-oxadiazole?
3-[3-(piperidin-1-ylmethyl)phenyl]-5-[3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazol-5-yl]-1,2,4-oxadiazole has a molecular weight of 417.52 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(piperidin-1-ylmethyl)phenyl]-5-[3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazol-5-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 166201264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).