1-[(3S)-3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone

C24H26ClN3O3 — CID 95831473

About 1-[(3S)-3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone

1-[(3S)-3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone (PubChem CID 95831473) has the molecular formula C24H26ClN3O3 and a molecular weight of 439.94 g/mol. Its IUPAC name is 1-[(3S)-3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone.

Molecular Properties

• Compound Name: 1-[(3S)-3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
• PubChem CID: 95831473
• Molecular Formula: C24H26ClN3O3
• Molecular Weight: 439.94 g/mol
• Exact Mass: 439.17
• IUPAC Name: 1-[(3S)-3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
• SMILES: COc1ccc(CC(=O)N2CC[C@H](c3cc(CCOc4cccc(Cl)c4)[nH]n3)C2)cc1
• InChI: InChI=1S/C24H26ClN3O3/c1-30-21-7-5-17(6-8-21)13-24(29)28-11-9-18(16-28)23-15-20(26-27-23)10-12-31-22-4-2-3-19(25)14-22/h2-8,14-15,18H,9-13,16H2,1H3,(H,26,27)/t18-/m0/s1
• InChIKey: VBPIUTHEQFBGLY-SFHVURJKSA-N
• XLogP: 4.25
• TPSA: 67.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.94
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone?

The IUPAC name of 1-[(3S)-3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone (CID 95831473) is 1-[(3S)-3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone.

What is the SMILES notation for 1-[(3S)-3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone?

The canonical SMILES for 1-[(3S)-3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone is COc1ccc(CC(=O)N2CC[C@H](c3cc(CCOc4cccc(Cl)c4)[nH]n3)C2)cc1.

What is the InChIKey of 1-[(3S)-3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone?

The InChIKey is VBPIUTHEQFBGLY-SFHVURJKSA-N. The full InChI is InChI=1S/C24H26ClN3O3/c1-30-21-7-5-17(6-8-21)13-24(29)28-11-9-18(16-28)23-15-20(26-27-23)10-12-31-22-4-2-3-19(25)14-22/h2-8,14-15,18H,9-13,16H2,1H3,(H,26,27)/t18-/m0/s1.

What are the key properties of 1-[(3S)-3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone?

1-[(3S)-3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone has a molecular weight of 439.94 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 95831473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).