[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone

C25H23N5O4 — CID 121068944

About [3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone

[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone (PubChem CID 121068944) has the molecular formula C25H23N5O4 and a molecular weight of 457.49 g/mol. Its IUPAC name is [3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone.

Molecular Properties

• Compound Name: [3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone
• PubChem CID: 121068944
• Molecular Formula: C25H23N5O4
• Molecular Weight: 457.49 g/mol
• Exact Mass: 457.18
• IUPAC Name: [3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone
• SMILES: Cc1c(C(=O)N2CCCC(c3nnc(-c4ccc5c(c4)OCO5)o3)C2)cnn1-c1ccccc1
• InChI: InChI=1S/C25H23N5O4/c1-16-20(13-26-30(16)19-7-3-2-4-8-19)25(31)29-11-5-6-18(14-29)24-28-27-23(34-24)17-9-10-21-22(12-17)33-15-32-21/h2-4,7-10,12-13,18H,5-6,11,14-15H2,1H3
• InChIKey: BJZKXNIILABQQM-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 95.51 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.49
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone?

The IUPAC name of [3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone (CID 121068944) is [3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone.

What is the SMILES notation for [3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone?

The canonical SMILES for [3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone is Cc1c(C(=O)N2CCCC(c3nnc(-c4ccc5c(c4)OCO5)o3)C2)cnn1-c1ccccc1.

What is the InChIKey of [3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone?

The InChIKey is BJZKXNIILABQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O4/c1-16-20(13-26-30(16)19-7-3-2-4-8-19)25(31)29-11-5-6-18(14-29)24-28-27-23(34-24)17-9-10-21-22(12-17)33-15-32-21/h2-4,7-10,12-13,18H,5-6,11,14-15H2,1H3.

What are the key properties of [3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone?

[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone has a molecular weight of 457.49 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone is sourced from PubChem (CID 121068944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).