[4-[6,8-bis[methoxy(phenyl)methyl]-3H-pyrazolo[3,4-c]isoquinolin-5-yl]phenyl] 2,2,2-trifluoroacetate

C34H26F3N3O4 — CID 68951115

About [4-[6,8-bis[methoxy(phenyl)methyl]-3H-pyrazolo[3,4-c]isoquinolin-5-yl]phenyl] 2,2,2-trifluoroacetate

[4-[6,8-bis[methoxy(phenyl)methyl]-3H-pyrazolo[3,4-c]isoquinolin-5-yl]phenyl] 2,2,2-trifluoroacetate (PubChem CID 68951115) has the molecular formula C34H26F3N3O4 and a molecular weight of 597.59 g/mol. Its IUPAC name is [4-[6,8-bis[methoxy(phenyl)methyl]-3H-pyrazolo[3,4-c]isoquinolin-5-yl]phenyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [4-[6,8-bis[methoxy(phenyl)methyl]-3H-pyrazolo[3,4-c]isoquinolin-5-yl]phenyl] 2,2,2-trifluoroacetate
• PubChem CID: 68951115
• Molecular Formula: C34H26F3N3O4
• Molecular Weight: 597.59 g/mol
• Exact Mass: 597.19
• IUPAC Name: [4-[6,8-bis[methoxy(phenyl)methyl]-3H-pyrazolo[3,4-c]isoquinolin-5-yl]phenyl] 2,2,2-trifluoroacetate
• SMILES: COC(c1ccccc1)c1cc(C(OC)c2ccccc2)c2c(-c3ccc(OC(=O)C(F)(F)F)cc3)nc3[nH]ncc3c2c1
• InChI: InChI=1S/C34H26F3N3O4/c1-42-30(21-9-5-3-6-10-21)23-17-25-27-19-38-40-32(27)39-29(20-13-15-24(16-14-20)44-33(41)34(35,36)37)28(25)26(18-23)31(43-2)22-11-7-4-8-12-22/h3-19,30-31H,1-2H3,(H,38,39,40)
• InChIKey: IREYGVAIZLDMJD-UHFFFAOYSA-N
• XLogP: 7.72
• TPSA: 86.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.59
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[6,8-bis[methoxy(phenyl)methyl]-3H-pyrazolo[3,4-c]isoquinolin-5-yl]phenyl] 2,2,2-trifluoroacetate?

The IUPAC name of [4-[6,8-bis[methoxy(phenyl)methyl]-3H-pyrazolo[3,4-c]isoquinolin-5-yl]phenyl] 2,2,2-trifluoroacetate (CID 68951115) is [4-[6,8-bis[methoxy(phenyl)methyl]-3H-pyrazolo[3,4-c]isoquinolin-5-yl]phenyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [4-[6,8-bis[methoxy(phenyl)methyl]-3H-pyrazolo[3,4-c]isoquinolin-5-yl]phenyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [4-[6,8-bis[methoxy(phenyl)methyl]-3H-pyrazolo[3,4-c]isoquinolin-5-yl]phenyl] 2,2,2-trifluoroacetate is COC(c1ccccc1)c1cc(C(OC)c2ccccc2)c2c(-c3ccc(OC(=O)C(F)(F)F)cc3)nc3[nH]ncc3c2c1.

What is the InChIKey of [4-[6,8-bis[methoxy(phenyl)methyl]-3H-pyrazolo[3,4-c]isoquinolin-5-yl]phenyl] 2,2,2-trifluoroacetate?

The InChIKey is IREYGVAIZLDMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26F3N3O4/c1-42-30(21-9-5-3-6-10-21)23-17-25-27-19-38-40-32(27)39-29(20-13-15-24(16-14-20)44-33(41)34(35,36)37)28(25)26(18-23)31(43-2)22-11-7-4-8-12-22/h3-19,30-31H,1-2H3,(H,38,39,40).

What are the key properties of [4-[6,8-bis[methoxy(phenyl)methyl]-3H-pyrazolo[3,4-c]isoquinolin-5-yl]phenyl] 2,2,2-trifluoroacetate?

[4-[6,8-bis[methoxy(phenyl)methyl]-3H-pyrazolo[3,4-c]isoquinolin-5-yl]phenyl] 2,2,2-trifluoroacetate has a molecular weight of 597.59 g/mol, XLogP of 7.72, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[6,8-bis[methoxy(phenyl)methyl]-3H-pyrazolo[3,4-c]isoquinolin-5-yl]phenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 68951115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).