1-[(3S)-3-[5-[2-(3-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-pyridin-2-ylethanone

C22H23FN4O2 — CID 95831447

About 1-[(3S)-3-[5-[2-(3-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-pyridin-2-ylethanone

1-[(3S)-3-[5-[2-(3-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-pyridin-2-ylethanone (PubChem CID 95831447) has the molecular formula C22H23FN4O2 and a molecular weight of 394.45 g/mol. Its IUPAC name is 1-[(3S)-3-[5-[2-(3-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-pyridin-2-ylethanone.

Molecular Properties

• Compound Name: 1-[(3S)-3-[5-[2-(3-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-pyridin-2-ylethanone
• PubChem CID: 95831447
• Molecular Formula: C22H23FN4O2
• Molecular Weight: 394.45 g/mol
• Exact Mass: 394.18
• IUPAC Name: 1-[(3S)-3-[5-[2-(3-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-pyridin-2-ylethanone
• SMILES: O=C(Cc1ccccn1)N1CC[C@H](c2cc(CCOc3cccc(F)c3)[nH]n2)C1
• InChI: InChI=1S/C22H23FN4O2/c23-17-4-3-6-20(12-17)29-11-8-19-13-21(26-25-19)16-7-10-27(15-16)22(28)14-18-5-1-2-9-24-18/h1-6,9,12-13,16H,7-8,10-11,14-15H2,(H,25,26)/t16-/m0/s1
• InChIKey: FLAPVKYEQMIWFP-INIZCTEOSA-N
• XLogP: 3.12
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.45
LogP ≤ 5	3.12
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-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-pyridin-2-ylethanone?

The IUPAC name of 1-[(3S)-3-[5-[2-(3-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-pyridin-2-ylethanone (CID 95831447) is 1-[(3S)-3-[5-[2-(3-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-pyridin-2-ylethanone.

What is the SMILES notation for 1-[(3S)-3-[5-[2-(3-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-pyridin-2-ylethanone?

The canonical SMILES for 1-[(3S)-3-[5-[2-(3-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-pyridin-2-ylethanone is O=C(Cc1ccccn1)N1CC[C@H](c2cc(CCOc3cccc(F)c3)[nH]n2)C1.

What is the InChIKey of 1-[(3S)-3-[5-[2-(3-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-pyridin-2-ylethanone?

The InChIKey is FLAPVKYEQMIWFP-INIZCTEOSA-N. The full InChI is InChI=1S/C22H23FN4O2/c23-17-4-3-6-20(12-17)29-11-8-19-13-21(26-25-19)16-7-10-27(15-16)22(28)14-18-5-1-2-9-24-18/h1-6,9,12-13,16H,7-8,10-11,14-15H2,(H,25,26)/t16-/m0/s1.

What are the key properties of 1-[(3S)-3-[5-[2-(3-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-pyridin-2-ylethanone?

1-[(3S)-3-[5-[2-(3-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-pyridin-2-ylethanone has a molecular weight of 394.45 g/mol, XLogP of 3.12, 7 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-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-pyridin-2-ylethanone is sourced from PubChem (CID 95831447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).