[1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfinyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-thiophen-2-ylmethanone

C28H21F4N3O2S2 — CID 139471643

About [1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfinyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-thiophen-2-ylmethanone

[1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfinyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-thiophen-2-ylmethanone (PubChem CID 139471643) has the molecular formula C28H21F4N3O2S2 and a molecular weight of 571.62 g/mol. Its IUPAC name is [1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfinyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-thiophen-2-ylmethanone.

Molecular Properties

• Compound Name: [1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfinyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-thiophen-2-ylmethanone
• PubChem CID: 139471643
• Molecular Formula: C28H21F4N3O2S2
• Molecular Weight: 571.62 g/mol
• Exact Mass: 571.10
• IUPAC Name: [1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfinyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-thiophen-2-ylmethanone
• SMILES: O=C(c1cccs1)C12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)c1ccc(C(F)(F)F)cc1)C2
• InChI: InChI=1S/C28H21F4N3O2S2/c29-21-5-7-22(8-6-21)35-24-14-20-11-12-34(39(37)23-9-3-19(4-10-23)28(30,31)32)17-27(20,15-18(24)16-33-35)26(36)25-2-1-13-38-25/h1-10,13-14,16H,11-12,15,17H2
• InChIKey: BARXDPYCNWTIQU-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 55.20 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.62
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfinyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-thiophen-2-ylmethanone?

The IUPAC name of [1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfinyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-thiophen-2-ylmethanone (CID 139471643) is [1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfinyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-thiophen-2-ylmethanone.

What is the SMILES notation for [1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfinyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-thiophen-2-ylmethanone?

The canonical SMILES for [1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfinyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)C12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)c1ccc(C(F)(F)F)cc1)C2.

What is the InChIKey of [1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfinyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-thiophen-2-ylmethanone?

The InChIKey is BARXDPYCNWTIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F4N3O2S2/c29-21-5-7-22(8-6-21)35-24-14-20-11-12-34(39(37)23-9-3-19(4-10-23)28(30,31)32)17-27(20,15-18(24)16-33-35)26(36)25-2-1-13-38-25/h1-10,13-14,16H,11-12,15,17H2.

What are the key properties of [1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfinyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-thiophen-2-ylmethanone?

[1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfinyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-thiophen-2-ylmethanone has a molecular weight of 571.62 g/mol, XLogP of 6.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfinyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 139471643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).