[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]methanone

C25H23N5O5 — CID 121068926

About [3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]methanone

[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]methanone (PubChem CID 121068926) has the molecular formula C25H23N5O5 and a molecular weight of 473.49 g/mol. Its IUPAC name is [3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]methanone.

Molecular Properties

• Compound Name: [3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]methanone
• PubChem CID: 121068926
• Molecular Formula: C25H23N5O5
• Molecular Weight: 473.49 g/mol
• Exact Mass: 473.17
• IUPAC Name: [3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]methanone
• SMILES: COc1cccc(-c2cc(C(=O)N3CCCC(c4nnc(-c5ccc6c(c5)OCO6)o4)C3)[nH]n2)c1
• InChI: InChI=1S/C25H23N5O5/c1-32-18-6-2-4-15(10-18)19-12-20(27-26-19)25(31)30-9-3-5-17(13-30)24-29-28-23(35-24)16-7-8-21-22(11-16)34-14-33-21/h2,4,6-8,10-12,17H,3,5,9,13-14H2,1H3,(H,26,27)
• InChIKey: MXEDSZATKJGQAG-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 115.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.49
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
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]-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]methanone?

The IUPAC name of [3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]methanone (CID 121068926) is [3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]methanone.

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

The canonical SMILES for [3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]methanone is COc1cccc(-c2cc(C(=O)N3CCCC(c4nnc(-c5ccc6c(c5)OCO6)o4)C3)[nH]n2)c1.

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

The InChIKey is MXEDSZATKJGQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O5/c1-32-18-6-2-4-15(10-18)19-12-20(27-26-19)25(31)30-9-3-5-17(13-30)24-29-28-23(35-24)16-7-8-21-22(11-16)34-14-33-21/h2,4,6-8,10-12,17H,3,5,9,13-14H2,1H3,(H,26,27).

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

[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]methanone has a molecular weight of 473.49 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 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]-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]methanone is sourced from PubChem (CID 121068926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).