(4aS)-1-(4-fluorophenyl)-4a-methyl-6-(4-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline

C24H24FN3O2S — CID 44454537

About (4aS)-1-(4-fluorophenyl)-4a-methyl-6-(4-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline

(4aS)-1-(4-fluorophenyl)-4a-methyl-6-(4-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline (PubChem CID 44454537) has the molecular formula C24H24FN3O2S and a molecular weight of 437.50 g/mol. Its IUPAC name is (4aS)-1-(4-fluorophenyl)-4a-methyl-6-(4-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline.

Molecular Properties

• Compound Name: (4aS)-1-(4-fluorophenyl)-4a-methyl-6-(4-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
• PubChem CID: 44454537
• Molecular Formula: C24H24FN3O2S
• Molecular Weight: 437.50 g/mol
• Exact Mass: 437.16
• IUPAC Name: (4aS)-1-(4-fluorophenyl)-4a-methyl-6-(4-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
• SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2CCC3=CC4=C(C[C@@]3(C2)C)C=NN4C5=CC=C(C=C5)F
• InChI: InChI=1S/C24H24FN3O2S/c1-17-3-9-22(10-4-17)31(29,30)27-12-11-19-13-23-18(14-24(19,2)16-27)15-26-28(23)21-7-5-20(25)6-8-21/h3-10,13,15H,11-12,14,16H2,1-2H3/t24-/m1/s1
• InChIKey: DVDKEBCTGVWNBS-XMMPIXPASA-N
• XLogP: 4.20
• TPSA: 63.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: 796

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.50
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4aS)-1-(4-fluorophenyl)-4a-methyl-6-(4-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?

The IUPAC name of (4aS)-1-(4-fluorophenyl)-4a-methyl-6-(4-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline (CID 44454537) is (4aS)-1-(4-fluorophenyl)-4a-methyl-6-(4-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline.

What is the SMILES notation for (4aS)-1-(4-fluorophenyl)-4a-methyl-6-(4-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?

The canonical SMILES for (4aS)-1-(4-fluorophenyl)-4a-methyl-6-(4-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline is CC1=CC=C(C=C1)S(=O)(=O)N2CCC3=CC4=C(C[C@@]3(C2)C)C=NN4C5=CC=C(C=C5)F.

What is the InChIKey of (4aS)-1-(4-fluorophenyl)-4a-methyl-6-(4-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?

The InChIKey is DVDKEBCTGVWNBS-XMMPIXPASA-N. The full InChI is InChI=1S/C24H24FN3O2S/c1-17-3-9-22(10-4-17)31(29,30)27-12-11-19-13-23-18(14-24(19,2)16-27)15-26-28(23)21-7-5-20(25)6-8-21/h3-10,13,15H,11-12,14,16H2,1-2H3/t24-/m1/s1.

What are the key properties of (4aS)-1-(4-fluorophenyl)-4a-methyl-6-(4-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?

(4aS)-1-(4-fluorophenyl)-4a-methyl-6-(4-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline has a molecular weight of 437.50 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS)-1-(4-fluorophenyl)-4a-methyl-6-(4-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline is sourced from PubChem (CID 44454537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).