2-[(3S)-3-[5-[2-(4-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-N-(4-fluorophenyl)acetamide

C23H24ClFN4O2 — CID 95831351

About 2-[(3S)-3-[5-[2-(4-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-N-(4-fluorophenyl)acetamide

2-[(3S)-3-[5-[2-(4-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 95831351) has the molecular formula C23H24ClFN4O2 and a molecular weight of 442.92 g/mol. Its IUPAC name is 2-[(3S)-3-[5-[2-(4-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(3S)-3-[5-[2-(4-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-N-(4-fluorophenyl)acetamide
• PubChem CID: 95831351
• Molecular Formula: C23H24ClFN4O2
• Molecular Weight: 442.92 g/mol
• Exact Mass: 442.16
• IUPAC Name: 2-[(3S)-3-[5-[2-(4-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-N-(4-fluorophenyl)acetamide
• SMILES: O=C(CN1CC[C@H](c2cc(CCOc3ccc(Cl)cc3)[nH]n2)C1)Nc1ccc(F)cc1
• InChI: InChI=1S/C23H24ClFN4O2/c24-17-1-7-21(8-2-17)31-12-10-20-13-22(28-27-20)16-9-11-29(14-16)15-23(30)26-19-5-3-18(25)4-6-19/h1-8,13,16H,9-12,14-15H2,(H,26,30)(H,27,28)/t16-/m0/s1
• InChIKey: JOJRYRXINVRWPJ-INIZCTEOSA-N
• XLogP: 4.25
• TPSA: 70.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.92
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[(3S)-3-[5-[2-(4-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-N-(4-fluorophenyl)acetamide (CID 95831351) is 2-[(3S)-3-[5-[2-(4-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-N-(4-fluorophenyl)acetamide.

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

The canonical SMILES for 2-[(3S)-3-[5-[2-(4-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-N-(4-fluorophenyl)acetamide is O=C(CN1CC[C@H](c2cc(CCOc3ccc(Cl)cc3)[nH]n2)C1)Nc1ccc(F)cc1.

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

The InChIKey is JOJRYRXINVRWPJ-INIZCTEOSA-N. The full InChI is InChI=1S/C23H24ClFN4O2/c24-17-1-7-21(8-2-17)31-12-10-20-13-22(28-27-20)16-9-11-29(14-16)15-23(30)26-19-5-3-18(25)4-6-19/h1-8,13,16H,9-12,14-15H2,(H,26,30)(H,27,28)/t16-/m0/s1.

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

2-[(3S)-3-[5-[2-(4-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 442.92 g/mol, XLogP of 4.25, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-3-[5-[2-(4-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 95831351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).