[1-(4-fluorophenyl)-6-(3-propyltriazol-4-yl)sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone

C25H26FN7O3S2 — CID 123804202

About [1-(4-fluorophenyl)-6-(3-propyltriazol-4-yl)sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone

[1-(4-fluorophenyl)-6-(3-propyltriazol-4-yl)sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone (PubChem CID 123804202) has the molecular formula C25H26FN7O3S2 and a molecular weight of 555.66 g/mol. Its IUPAC name is [1-(4-fluorophenyl)-6-(3-propyltriazol-4-yl)sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone.

Molecular Properties

• Compound Name: [1-(4-fluorophenyl)-6-(3-propyltriazol-4-yl)sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone
• PubChem CID: 123804202
• Molecular Formula: C25H26FN7O3S2
• Molecular Weight: 555.66 g/mol
• Exact Mass: 555.15
• IUPAC Name: [1-(4-fluorophenyl)-6-(3-propyltriazol-4-yl)sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone
• SMILES: CCCn1nncc1S(=O)(=O)N1CCC2Cc3c(cnn3-c3ccc(F)cc3)CC2(C(=O)c2nccs2)C1
• InChI: InChI=1S/C25H26FN7O3S2/c1-2-9-32-22(15-28-30-32)38(35,36)31-10-7-18-12-21-17(14-29-33(21)20-5-3-19(26)4-6-20)13-25(18,16-31)23(34)24-27-8-11-37-24/h3-6,8,11,14-15,18H,2,7,9-10,12-13,16H2,1H3
• InChIKey: LJDAHPGCKVFRGW-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 115.87 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.66
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [1-(4-fluorophenyl)-6-(3-propyltriazol-4-yl)sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone?

The IUPAC name of [1-(4-fluorophenyl)-6-(3-propyltriazol-4-yl)sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone (CID 123804202) is [1-(4-fluorophenyl)-6-(3-propyltriazol-4-yl)sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone.

What is the SMILES notation for [1-(4-fluorophenyl)-6-(3-propyltriazol-4-yl)sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone?

The canonical SMILES for [1-(4-fluorophenyl)-6-(3-propyltriazol-4-yl)sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone is CCCn1nncc1S(=O)(=O)N1CCC2Cc3c(cnn3-c3ccc(F)cc3)CC2(C(=O)c2nccs2)C1.

What is the InChIKey of [1-(4-fluorophenyl)-6-(3-propyltriazol-4-yl)sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone?

The InChIKey is LJDAHPGCKVFRGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN7O3S2/c1-2-9-32-22(15-28-30-32)38(35,36)31-10-7-18-12-21-17(14-29-33(21)20-5-3-19(26)4-6-20)13-25(18,16-31)23(34)24-27-8-11-37-24/h3-6,8,11,14-15,18H,2,7,9-10,12-13,16H2,1H3.

What are the key properties of [1-(4-fluorophenyl)-6-(3-propyltriazol-4-yl)sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone?

[1-(4-fluorophenyl)-6-(3-propyltriazol-4-yl)sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone has a molecular weight of 555.66 g/mol, XLogP of 3.15, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(4-fluorophenyl)-6-(3-propyltriazol-4-yl)sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone is sourced from PubChem (CID 123804202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).