2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone

C26H21FN4O3S — CID 41217221

About 2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone

2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 41217221) has the molecular formula C26H21FN4O3S and a molecular weight of 488.54 g/mol. Its IUPAC name is 2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

• Compound Name: 2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
• PubChem CID: 41217221
• Molecular Formula: C26H21FN4O3S
• Molecular Weight: 488.54 g/mol
• Exact Mass: 488.13
• IUPAC Name: 2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
• SMILES: COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CSc2nnc(-c3ccccc3F)o2)cc1
• InChI: InChI=1S/C26H21FN4O3S/c1-33-19-13-11-18(12-14-19)23-15-22(17-7-3-2-4-8-17)30-31(23)24(32)16-35-26-29-28-25(34-26)20-9-5-6-10-21(20)27/h2-14,23H,15-16H2,1H3/t23-/m0/s1
• InChIKey: KQXQOSCSUJJRQH-QHCPKHFHSA-N
• XLogP: 5.35
• TPSA: 80.82 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.54
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone?

The IUPAC name of 2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone (CID 41217221) is 2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone.

What is the SMILES notation for 2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone?

The canonical SMILES for 2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone is COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CSc2nnc(-c3ccccc3F)o2)cc1.

What is the InChIKey of 2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone?

The InChIKey is KQXQOSCSUJJRQH-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H21FN4O3S/c1-33-19-13-11-18(12-14-19)23-15-22(17-7-3-2-4-8-17)30-31(23)24(32)16-35-26-29-28-25(34-26)20-9-5-6-10-21(20)27/h2-14,23H,15-16H2,1H3/t23-/m0/s1.

What are the key properties of 2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone?

2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 488.54 g/mol, XLogP of 5.35, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 41217221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).