6-(1-ethylpyrazol-4-yl)sulfonyl-1-(4-fluorophenyl)-4a-(pyridin-2-yloxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline

C27H27FN6O3S — CID 123420647

About 6-(1-ethylpyrazol-4-yl)sulfonyl-1-(4-fluorophenyl)-4a-(pyridin-2-yloxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline

6-(1-ethylpyrazol-4-yl)sulfonyl-1-(4-fluorophenyl)-4a-(pyridin-2-yloxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline (PubChem CID 123420647) has the molecular formula C27H27FN6O3S and a molecular weight of 534.62 g/mol. Its IUPAC name is 6-(1-ethylpyrazol-4-yl)sulfonyl-1-(4-fluorophenyl)-4a-(pyridin-2-yloxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline.

Molecular Properties

• Compound Name: 6-(1-ethylpyrazol-4-yl)sulfonyl-1-(4-fluorophenyl)-4a-(pyridin-2-yloxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
• PubChem CID: 123420647
• Molecular Formula: C27H27FN6O3S
• Molecular Weight: 534.62 g/mol
• Exact Mass: 534.18
• IUPAC Name: 6-(1-ethylpyrazol-4-yl)sulfonyl-1-(4-fluorophenyl)-4a-(pyridin-2-yloxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
• SMILES: CCn1cc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)CC3(COc3ccccn3)C2)cn1
• InChI: InChI=1S/C27H27FN6O3S/c1-2-32-17-24(16-30-32)38(35,36)33-12-10-21-13-25-20(15-31-34(25)23-8-6-22(28)7-9-23)14-27(21,18-33)19-37-26-5-3-4-11-29-26/h3-9,11,13,15-17H,2,10,12,14,18-19H2,1H3
• InChIKey: OFXTWRCKLAFAHA-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 95.14 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.62
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-(1-ethylpyrazol-4-yl)sulfonyl-1-(4-fluorophenyl)-4a-(pyridin-2-yloxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?

The IUPAC name of 6-(1-ethylpyrazol-4-yl)sulfonyl-1-(4-fluorophenyl)-4a-(pyridin-2-yloxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline (CID 123420647) is 6-(1-ethylpyrazol-4-yl)sulfonyl-1-(4-fluorophenyl)-4a-(pyridin-2-yloxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline.

What is the SMILES notation for 6-(1-ethylpyrazol-4-yl)sulfonyl-1-(4-fluorophenyl)-4a-(pyridin-2-yloxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?

The canonical SMILES for 6-(1-ethylpyrazol-4-yl)sulfonyl-1-(4-fluorophenyl)-4a-(pyridin-2-yloxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline is CCn1cc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)CC3(COc3ccccn3)C2)cn1.

What is the InChIKey of 6-(1-ethylpyrazol-4-yl)sulfonyl-1-(4-fluorophenyl)-4a-(pyridin-2-yloxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?

The InChIKey is OFXTWRCKLAFAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN6O3S/c1-2-32-17-24(16-30-32)38(35,36)33-12-10-21-13-25-20(15-31-34(25)23-8-6-22(28)7-9-23)14-27(21,18-33)19-37-26-5-3-4-11-29-26/h3-9,11,13,15-17H,2,10,12,14,18-19H2,1H3.

What are the key properties of 6-(1-ethylpyrazol-4-yl)sulfonyl-1-(4-fluorophenyl)-4a-(pyridin-2-yloxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?

6-(1-ethylpyrazol-4-yl)sulfonyl-1-(4-fluorophenyl)-4a-(pyridin-2-yloxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline has a molecular weight of 534.62 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1-ethylpyrazol-4-yl)sulfonyl-1-(4-fluorophenyl)-4a-(pyridin-2-yloxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline is sourced from PubChem (CID 123420647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).