2-[3-[2-[5-(4-fluorophenyl)-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione

C35H27FN4O2S — CID 2853615

About 2-[3-[2-[5-(4-fluorophenyl)-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione

2-[3-[2-[5-(4-fluorophenyl)-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione (PubChem CID 2853615) has the molecular formula C35H27FN4O2S and a molecular weight of 586.69 g/mol. Its IUPAC name is 2-[3-[2-[5-(4-fluorophenyl)-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[3-[2-[5-(4-fluorophenyl)-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione
• PubChem CID: 2853615
• Molecular Formula: C35H27FN4O2S
• Molecular Weight: 586.69 g/mol
• Exact Mass: 586.18
• IUPAC Name: 2-[3-[2-[5-(4-fluorophenyl)-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione
• SMILES: CC(C)c1ccc(C2CC(c3ccc(F)cc3)=NN2c2nc(-c3cccc(N4C(=O)c5ccccc5C4=O)c3)cs2)cc1
• InChI: InChI=1S/C35H27FN4O2S/c1-21(2)22-10-12-24(13-11-22)32-19-30(23-14-16-26(36)17-15-23)38-40(32)35-37-31(20-43-35)25-6-5-7-27(18-25)39-33(41)28-8-3-4-9-29(28)34(39)42/h3-18,20-21,32H,19H2,1-2H3
• InChIKey: DOKBQWQXSOJRIT-UHFFFAOYSA-N
• XLogP: 8.23
• TPSA: 65.87 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.69
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[5-(4-fluorophenyl)-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione?

The IUPAC name of 2-[3-[2-[5-(4-fluorophenyl)-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione (CID 2853615) is 2-[3-[2-[5-(4-fluorophenyl)-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[3-[2-[5-(4-fluorophenyl)-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione?

The canonical SMILES for 2-[3-[2-[5-(4-fluorophenyl)-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione is CC(C)c1ccc(C2CC(c3ccc(F)cc3)=NN2c2nc(-c3cccc(N4C(=O)c5ccccc5C4=O)c3)cs2)cc1.

What is the InChIKey of 2-[3-[2-[5-(4-fluorophenyl)-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione?

The InChIKey is DOKBQWQXSOJRIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27FN4O2S/c1-21(2)22-10-12-24(13-11-22)32-19-30(23-14-16-26(36)17-15-23)38-40(32)35-37-31(20-43-35)25-6-5-7-27(18-25)39-33(41)28-8-3-4-9-29(28)34(39)42/h3-18,20-21,32H,19H2,1-2H3.

What are the key properties of 2-[3-[2-[5-(4-fluorophenyl)-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione?

2-[3-[2-[5-(4-fluorophenyl)-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione has a molecular weight of 586.69 g/mol, XLogP of 8.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[5-(4-fluorophenyl)-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 2853615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).