[(4aR)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1-methylimidazol-2-yl)methanone

C28H26FN5O3S — CID 73051160

About [(4aR)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1-methylimidazol-2-yl)methanone

[(4aR)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1-methylimidazol-2-yl)methanone (PubChem CID 73051160) has the molecular formula C28H26FN5O3S and a molecular weight of 531.61 g/mol. Its IUPAC name is [(4aR)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1-methylimidazol-2-yl)methanone.

Molecular Properties

• Compound Name: [(4aR)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1-methylimidazol-2-yl)methanone
• PubChem CID: 73051160
• Molecular Formula: C28H26FN5O3S
• Molecular Weight: 531.61 g/mol
• Exact Mass: 531.17
• IUPAC Name: [(4aR)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1-methylimidazol-2-yl)methanone
• SMILES: Cc1ccc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3nccn3C)C2)cc1
• InChI: InChI=1S/C28H26FN5O3S/c1-19-3-9-24(10-4-19)38(36,37)33-13-11-21-15-25-20(17-31-34(25)23-7-5-22(29)6-8-23)16-28(21,18-33)26(35)27-30-12-14-32(27)2/h3-10,12,14-15,17H,11,13,16,18H2,1-2H3/t28-/m0/s1
• InChIKey: DIXRBKXIXLRMHN-NDEPHWFRSA-N
• XLogP: 3.96
• TPSA: 90.09 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.61
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(4aR)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1-methylimidazol-2-yl)methanone?

The IUPAC name of [(4aR)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1-methylimidazol-2-yl)methanone (CID 73051160) is [(4aR)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1-methylimidazol-2-yl)methanone.

What is the SMILES notation for [(4aR)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1-methylimidazol-2-yl)methanone?

The canonical SMILES for [(4aR)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1-methylimidazol-2-yl)methanone is Cc1ccc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3nccn3C)C2)cc1.

What is the InChIKey of [(4aR)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1-methylimidazol-2-yl)methanone?

The InChIKey is DIXRBKXIXLRMHN-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H26FN5O3S/c1-19-3-9-24(10-4-19)38(36,37)33-13-11-21-15-25-20(17-31-34(25)23-7-5-22(29)6-8-23)16-28(21,18-33)26(35)27-30-12-14-32(27)2/h3-10,12,14-15,17H,11,13,16,18H2,1-2H3/t28-/m0/s1.

What are the key properties of [(4aR)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1-methylimidazol-2-yl)methanone?

[(4aR)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1-methylimidazol-2-yl)methanone has a molecular weight of 531.61 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aR)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1-methylimidazol-2-yl)methanone is sourced from PubChem (CID 73051160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).