1-(4-fluorophenyl)-6-(1-methylpyrazol-4-yl)sulfonyl-4a-[[3-(trifluoromethyl)-2-pyridinyl]oxymethyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline

C27H24F4N6O3S — CID 123865110

About 1-(4-fluorophenyl)-6-(1-methylpyrazol-4-yl)sulfonyl-4a-[[3-(trifluoromethyl)-2-pyridinyl]oxymethyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline

1-(4-fluorophenyl)-6-(1-methylpyrazol-4-yl)sulfonyl-4a-[[3-(trifluoromethyl)-2-pyridinyl]oxymethyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline (PubChem CID 123865110) has the molecular formula C27H24F4N6O3S and a molecular weight of 588.59 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-6-(1-methylpyrazol-4-yl)sulfonyl-4a-[[3-(trifluoromethyl)-2-pyridinyl]oxymethyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline.

Molecular Properties

• Compound Name: 1-(4-fluorophenyl)-6-(1-methylpyrazol-4-yl)sulfonyl-4a-[[3-(trifluoromethyl)-2-pyridinyl]oxymethyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
• PubChem CID: 123865110
• Molecular Formula: C27H24F4N6O3S
• Molecular Weight: 588.59 g/mol
• Exact Mass: 588.16
• IUPAC Name: 1-(4-fluorophenyl)-6-(1-methylpyrazol-4-yl)sulfonyl-4a-[[3-(trifluoromethyl)-2-pyridinyl]oxymethyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
• SMILES: Cn1cc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)CC3(COc3ncccc3C(F)(F)F)C2)cn1
• InChI: InChI=1S/C27H24F4N6O3S/c1-35-15-22(14-33-35)41(38,39)36-10-8-19-11-24-18(13-34-37(24)21-6-4-20(28)5-7-21)12-26(19,16-36)17-40-25-23(27(29,30)31)3-2-9-32-25/h2-7,9,11,13-15H,8,10,12,16-17H2,1H3
• InChIKey: HFAMNGIHEPGQGS-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 95.14 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.59
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-6-(1-methylpyrazol-4-yl)sulfonyl-4a-[[3-(trifluoromethyl)-2-pyridinyl]oxymethyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?

The IUPAC name of 1-(4-fluorophenyl)-6-(1-methylpyrazol-4-yl)sulfonyl-4a-[[3-(trifluoromethyl)-2-pyridinyl]oxymethyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline (CID 123865110) is 1-(4-fluorophenyl)-6-(1-methylpyrazol-4-yl)sulfonyl-4a-[[3-(trifluoromethyl)-2-pyridinyl]oxymethyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline.

What is the SMILES notation for 1-(4-fluorophenyl)-6-(1-methylpyrazol-4-yl)sulfonyl-4a-[[3-(trifluoromethyl)-2-pyridinyl]oxymethyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?

The canonical SMILES for 1-(4-fluorophenyl)-6-(1-methylpyrazol-4-yl)sulfonyl-4a-[[3-(trifluoromethyl)-2-pyridinyl]oxymethyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline is Cn1cc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)CC3(COc3ncccc3C(F)(F)F)C2)cn1.

What is the InChIKey of 1-(4-fluorophenyl)-6-(1-methylpyrazol-4-yl)sulfonyl-4a-[[3-(trifluoromethyl)-2-pyridinyl]oxymethyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?

The InChIKey is HFAMNGIHEPGQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F4N6O3S/c1-35-15-22(14-33-35)41(38,39)36-10-8-19-11-24-18(13-34-37(24)21-6-4-20(28)5-7-21)12-26(19,16-36)17-40-25-23(27(29,30)31)3-2-9-32-25/h2-7,9,11,13-15H,8,10,12,16-17H2,1H3.

What are the key properties of 1-(4-fluorophenyl)-6-(1-methylpyrazol-4-yl)sulfonyl-4a-[[3-(trifluoromethyl)-2-pyridinyl]oxymethyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?

1-(4-fluorophenyl)-6-(1-methylpyrazol-4-yl)sulfonyl-4a-[[3-(trifluoromethyl)-2-pyridinyl]oxymethyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline has a molecular weight of 588.59 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-fluorophenyl)-6-(1-methylpyrazol-4-yl)sulfonyl-4a-[[3-(trifluoromethyl)-2-pyridinyl]oxymethyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline is sourced from PubChem (CID 123865110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).