methyl 1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate

C25H23F4N3O4S — CID 118092338

About methyl 1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate

methyl 1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate (PubChem CID 118092338) has the molecular formula C25H23F4N3O4S and a molecular weight of 537.54 g/mol. Its IUPAC name is methyl 1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate.

Molecular Properties

• Compound Name: methyl 1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate
• PubChem CID: 118092338
• Molecular Formula: C25H23F4N3O4S
• Molecular Weight: 537.54 g/mol
• Exact Mass: 537.13
• IUPAC Name: methyl 1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate
• SMILES: COC(=O)C12Cc3cnn(-c4ccc(F)cc4)c3CC1CCN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C2
• InChI: InChI=1S/C25H23F4N3O4S/c1-36-23(33)24-13-16-14-30-32(20-6-4-19(26)5-7-20)22(16)12-18(24)10-11-31(15-24)37(34,35)21-8-2-17(3-9-21)25(27,28)29/h2-9,14,18H,10-13,15H2,1H3
• InChIKey: QBIUKZURCQYBFH-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 81.50 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.54
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate?

The IUPAC name of methyl 1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate (CID 118092338) is methyl 1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate.

What is the SMILES notation for methyl 1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate?

The canonical SMILES for methyl 1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate is COC(=O)C12Cc3cnn(-c4ccc(F)cc4)c3CC1CCN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C2.

What is the InChIKey of methyl 1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate?

The InChIKey is QBIUKZURCQYBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F4N3O4S/c1-36-23(33)24-13-16-14-30-32(20-6-4-19(26)5-7-20)22(16)12-18(24)10-11-31(15-24)37(34,35)21-8-2-17(3-9-21)25(27,28)29/h2-9,14,18H,10-13,15H2,1H3.

What are the key properties of methyl 1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate?

methyl 1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate has a molecular weight of 537.54 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate is sourced from PubChem (CID 118092338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).