1-[3-[3-[2-(cyclopentylmethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone

C21H31N5O3 — CID 91920825

About 1-[3-[3-[2-(cyclopentylmethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone

1-[3-[3-[2-(cyclopentylmethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone (PubChem CID 91920825) has the molecular formula C21H31N5O3 and a molecular weight of 401.51 g/mol. Its IUPAC name is 1-[3-[3-[2-(cyclopentylmethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone.

Molecular Properties

• Compound Name: 1-[3-[3-[2-(cyclopentylmethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
• PubChem CID: 91920825
• Molecular Formula: C21H31N5O3
• Molecular Weight: 401.51 g/mol
• Exact Mass: 401.24
• IUPAC Name: 1-[3-[3-[2-(cyclopentylmethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
• SMILES: Cc1cc(C)n(CC(=O)N2CCC(c3nc(CCOCC4CCCC4)no3)C2)n1
• InChI: InChI=1S/C21H31N5O3/c1-15-11-16(2)26(23-15)13-20(27)25-9-7-18(12-25)21-22-19(24-29-21)8-10-28-14-17-5-3-4-6-17/h11,17-18H,3-10,12-14H2,1-2H3
• InChIKey: UJBXIVHFZKNSGB-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 86.28 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.51
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[2-(cyclopentylmethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone?

The IUPAC name of 1-[3-[3-[2-(cyclopentylmethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone (CID 91920825) is 1-[3-[3-[2-(cyclopentylmethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone.

What is the SMILES notation for 1-[3-[3-[2-(cyclopentylmethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone?

The canonical SMILES for 1-[3-[3-[2-(cyclopentylmethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone is Cc1cc(C)n(CC(=O)N2CCC(c3nc(CCOCC4CCCC4)no3)C2)n1.

What is the InChIKey of 1-[3-[3-[2-(cyclopentylmethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone?

The InChIKey is UJBXIVHFZKNSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O3/c1-15-11-16(2)26(23-15)13-20(27)25-9-7-18(12-25)21-22-19(24-29-21)8-10-28-14-17-5-3-4-6-17/h11,17-18H,3-10,12-14H2,1-2H3.

What are the key properties of 1-[3-[3-[2-(cyclopentylmethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone?

1-[3-[3-[2-(cyclopentylmethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone has a molecular weight of 401.51 g/mol, XLogP of 2.65, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-[2-(cyclopentylmethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone is sourced from PubChem (CID 91920825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).