[3-(2-ethoxyphenyl)-1H-pyrazol-5-yl]-[2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]methanone

C26H25FN4O3 — CID 110076008

About [3-(2-ethoxyphenyl)-1H-pyrazol-5-yl]-[2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]methanone

[3-(2-ethoxyphenyl)-1H-pyrazol-5-yl]-[2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]methanone (PubChem CID 110076008) has the molecular formula C26H25FN4O3 and a molecular weight of 460.51 g/mol. Its IUPAC name is [3-(2-ethoxyphenyl)-1H-pyrazol-5-yl]-[2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [3-(2-ethoxyphenyl)-1H-pyrazol-5-yl]-[2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]methanone
• PubChem CID: 110076008
• Molecular Formula: C26H25FN4O3
• Molecular Weight: 460.51 g/mol
• Exact Mass: 460.19
• IUPAC Name: [3-(2-ethoxyphenyl)-1H-pyrazol-5-yl]-[2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]methanone
• SMILES: CCOc1ccccc1-c1cc(C(=O)N2CCCC2c2ncc(Cc3ccc(F)cc3)o2)[nH]n1
• InChI: InChI=1S/C26H25FN4O3/c1-2-33-24-8-4-3-6-20(24)21-15-22(30-29-21)26(32)31-13-5-7-23(31)25-28-16-19(34-25)14-17-9-11-18(27)12-10-17/h3-4,6,8-12,15-16,23H,2,5,7,13-14H2,1H3,(H,29,30)
• InChIKey: NUBZEDLDYTWMCN-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 84.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.51
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [3-(2-ethoxyphenyl)-1H-pyrazol-5-yl]-[2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]methanone?

The IUPAC name of [3-(2-ethoxyphenyl)-1H-pyrazol-5-yl]-[2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]methanone (CID 110076008) is [3-(2-ethoxyphenyl)-1H-pyrazol-5-yl]-[2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]methanone.

What is the SMILES notation for [3-(2-ethoxyphenyl)-1H-pyrazol-5-yl]-[2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]methanone?

The canonical SMILES for [3-(2-ethoxyphenyl)-1H-pyrazol-5-yl]-[2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]methanone is CCOc1ccccc1-c1cc(C(=O)N2CCCC2c2ncc(Cc3ccc(F)cc3)o2)[nH]n1.

What is the InChIKey of [3-(2-ethoxyphenyl)-1H-pyrazol-5-yl]-[2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]methanone?

The InChIKey is NUBZEDLDYTWMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O3/c1-2-33-24-8-4-3-6-20(24)21-15-22(30-29-21)26(32)31-13-5-7-23(31)25-28-16-19(34-25)14-17-9-11-18(27)12-10-17/h3-4,6,8-12,15-16,23H,2,5,7,13-14H2,1H3,(H,29,30).

What are the key properties of [3-(2-ethoxyphenyl)-1H-pyrazol-5-yl]-[2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]methanone?

[3-(2-ethoxyphenyl)-1H-pyrazol-5-yl]-[2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]methanone has a molecular weight of 460.51 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(2-ethoxyphenyl)-1H-pyrazol-5-yl]-[2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 110076008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).