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

C21H27FN4O2 — CID 110267670

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

1-[2-[5-[2-(3-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone (PubChem CID 110267670) has the molecular formula C21H27FN4O2 and a molecular weight of 386.47 g/mol. Its IUPAC name is 1-[2-[5-[2-(3-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone.

Molecular Properties

• Compound Name: 1-[2-[5-[2-(3-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone
• PubChem CID: 110267670
• Molecular Formula: C21H27FN4O2
• Molecular Weight: 386.47 g/mol
• Exact Mass: 386.21
• IUPAC Name: 1-[2-[5-[2-(3-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone
• SMILES: O=C(CN1CCCC1)N1CCCC1c1cc(CCOc2cccc(F)c2)[nH]n1
• InChI: InChI=1S/C21H27FN4O2/c22-16-5-3-6-18(13-16)28-12-8-17-14-19(24-23-17)20-7-4-11-26(20)21(27)15-25-9-1-2-10-25/h3,5-6,13-14,20H,1-2,4,7-12,15H2,(H,23,24)
• InChIKey: RMBHUJYNIHFQEM-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 61.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.47
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[2-[5-[2-(3-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone (CID 110267670) is 1-[2-[5-[2-(3-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone.

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

The canonical SMILES for 1-[2-[5-[2-(3-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone is O=C(CN1CCCC1)N1CCCC1c1cc(CCOc2cccc(F)c2)[nH]n1.

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

The InChIKey is RMBHUJYNIHFQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O2/c22-16-5-3-6-18(13-16)28-12-8-17-14-19(24-23-17)20-7-4-11-26(20)21(27)15-25-9-1-2-10-25/h3,5-6,13-14,20H,1-2,4,7-12,15H2,(H,23,24).

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

1-[2-[5-[2-(3-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone has a molecular weight of 386.47 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[5-[2-(3-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone is sourced from PubChem (CID 110267670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).