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

C21H20N4O4S — CID 25482521

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

2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 25482521) has the molecular formula C21H20N4O4S and a molecular weight of 424.48 g/mol. Its IUPAC name is 2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
• PubChem CID: 25482521
• Molecular Formula: C21H20N4O4S
• Molecular Weight: 424.48 g/mol
• Exact Mass: 424.12
• IUPAC Name: 2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
• SMILES: COc1ccc(C2=NN(C(=O)CSc3nnc(C4CC4)o3)[C@H](c3ccco3)C2)cc1
• InChI: InChI=1S/C21H20N4O4S/c1-27-15-8-6-13(7-9-15)16-11-17(18-3-2-10-28-18)25(24-16)19(26)12-30-21-23-22-20(29-21)14-4-5-14/h2-3,6-10,14,17H,4-5,11-12H2,1H3/t17-/m0/s1
• InChIKey: YGGFUPFGCKTPFJ-KRWDZBQOSA-N
• XLogP: 4.02
• TPSA: 93.96 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.48
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 25482521) is 2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

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

The canonical SMILES for 2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is COc1ccc(C2=NN(C(=O)CSc3nnc(C4CC4)o3)[C@H](c3ccco3)C2)cc1.

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

The InChIKey is YGGFUPFGCKTPFJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H20N4O4S/c1-27-15-8-6-13(7-9-15)16-11-17(18-3-2-10-28-18)25(24-16)19(26)12-30-21-23-22-20(29-21)14-4-5-14/h2-3,6-10,14,17H,4-5,11-12H2,1H3/t17-/m0/s1.

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

2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 424.48 g/mol, XLogP of 4.02, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 25482521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).