4a-(ethoxymethyl)-1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfanyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline

C₂₆H₂₅F₄N₃OS — CID 156867614

About 4a-(ethoxymethyl)-1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfanyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline

4a-(ethoxymethyl)-1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfanyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline (PubChem CID 156867614) has the molecular formula C₂₆H₂₅F₄N₃OS and a molecular weight of 503.57 g/mol. Its IUPAC name is 4a-(ethoxymethyl)-1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfanyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline.

Molecular Properties

• Compound Name: 4a-(ethoxymethyl)-1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfanyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
• PubChem CID: 156867614
• Molecular Formula: C₂₆H₂₅F₄N₃OS
• Molecular Weight: 503.57 g/mol
• Exact Mass: 503.17
• IUPAC Name: 4a-(ethoxymethyl)-1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfanyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
• SMILES: CCOCC12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(Sc1ccc(C(F)(F)F)cc1)C2
• InChI: InChI=1S/C26H25F4N3OS/c1-2-34-17-25-14-18-15-31-33(22-7-5-21(27)6-8-22)24(18)13-20(25)11-12-32(16-25)35-23-9-3-19(4-10-23)26(28,29)30/h3-10,13,15H,2,11-12,14,16-17H2,1H3
• InChIKey: KHPNOSYDMGPVJQ-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 30.29 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.57
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4a-(ethoxymethyl)-1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfanyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?

The IUPAC name of 4a-(ethoxymethyl)-1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfanyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline (CID 156867614) is 4a-(ethoxymethyl)-1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfanyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline.

What is the SMILES notation for 4a-(ethoxymethyl)-1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfanyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?

The canonical SMILES for 4a-(ethoxymethyl)-1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfanyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline is CCOCC12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(Sc1ccc(C(F)(F)F)cc1)C2.

What is the InChIKey of 4a-(ethoxymethyl)-1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfanyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?

The InChIKey is KHPNOSYDMGPVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F4N3OS/c1-2-34-17-25-14-18-15-31-33(22-7-5-21(27)6-8-22)24(18)13-20(25)11-12-32(16-25)35-23-9-3-19(4-10-23)26(28,29)30/h3-10,13,15H,2,11-12,14,16-17H2,1H3.

What are the key properties of 4a-(ethoxymethyl)-1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfanyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?

4a-(ethoxymethyl)-1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfanyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline has a molecular weight of 503.57 g/mol, XLogP of 6.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4a-(ethoxymethyl)-1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfanyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline is sourced from PubChem (CID 156867614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156867614 — identifiers, structure, computed properties (public domain)

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