benzaldehyde;N-benzyl-3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-amine;N-benzyl-6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c]isoquinolin-7-amine;3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-amine;2,2,2-trifluoroacetic acid

C69H71F3N12O5 — CID 161125334

About benzaldehyde;N-benzyl-3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-amine;N-benzyl-6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c]isoquinolin-7-amine;3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-amine;2,2,2-trifluoroacetic acid

benzaldehyde;N-benzyl-3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-amine;N-benzyl-6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c]isoquinolin-7-amine;3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-amine;2,2,2-trifluoroacetic acid (PubChem CID 161125334) has the molecular formula C69H71F3N12O5 and a molecular weight of 1205.40 g/mol. Its IUPAC name is benzaldehyde;N-benzyl-3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-amine;N-benzyl-6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c]isoquinolin-7-amine;3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: benzaldehyde;N-benzyl-3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-amine;N-benzyl-6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c]isoquinolin-7-amine;3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 161125334
• Molecular Formula: C69H71F3N12O5
• Molecular Weight: 1205.40 g/mol
• Exact Mass: 1204.56
• IUPAC Name: benzaldehyde;N-benzyl-3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-amine;N-benzyl-6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c]isoquinolin-7-amine;3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-amine;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc(Cn2ncc3c4c(cnc32)CC(N)CC4)cc1.COc1ccc(Cn2ncc3c4c(cnc32)CC(NCc2ccccc2)CC4)cc1.O=C(O)C(F)(F)F.O=Cc1ccccc1.c1ccc(CNC2CCc3c(cnc4[nH]ncc34)C2)cc1
• InChI: InChI=1S/C25H26N4O.C18H20N4O.C17H18N4.C7H6O.C2HF3O2/c1-30-22-10-7-19(8-11-22)17-29-25-24(16-28-29)23-12-9-21(13-20(23)15-27-25)26-14-18-5-3-2-4-6-18;1-23-15-5-2-12(3-6-15)11-22-18-17(10-21-22)16-7-4-14(19)8-13(16)9-20-18;1-2-4-12(5-3-1)9-18-14-6-7-15-13(8-14)10-19-17-16(15)11-20-21-17;8-6-7-4-2-1-3-5-7;3-2(4,5)1(6)7/h2-8,10-11,15-16,21,26H,9,12-14,17H2,1H3;2-3,5-6,9-10,14H,4,7-8,11,19H2,1H3;1-5,10-11,14,18H,6-9H2,(H,19,20,21);1-6H;(H,6,7)
• InChIKey: BIKMKPNZYSIJMJ-UHFFFAOYSA-N
• XLogP: 11.18
• TPSA: 225.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1205.40
LogP ≤ 5	11.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzaldehyde;N-benzyl-3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-amine;N-benzyl-6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c]isoquinolin-7-amine;3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-amine;2,2,2-trifluoroacetic acid?

The IUPAC name of benzaldehyde;N-benzyl-3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-amine;N-benzyl-6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c]isoquinolin-7-amine;3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-amine;2,2,2-trifluoroacetic acid (CID 161125334) is benzaldehyde;N-benzyl-3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-amine;N-benzyl-6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c]isoquinolin-7-amine;3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-amine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for benzaldehyde;N-benzyl-3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-amine;N-benzyl-6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c]isoquinolin-7-amine;3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-amine;2,2,2-trifluoroacetic acid?

The canonical SMILES for benzaldehyde;N-benzyl-3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-amine;N-benzyl-6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c]isoquinolin-7-amine;3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-amine;2,2,2-trifluoroacetic acid is COc1ccc(Cn2ncc3c4c(cnc32)CC(N)CC4)cc1.COc1ccc(Cn2ncc3c4c(cnc32)CC(NCc2ccccc2)CC4)cc1.O=C(O)C(F)(F)F.O=Cc1ccccc1.c1ccc(CNC2CCc3c(cnc4[nH]ncc34)C2)cc1.

What is the InChIKey of benzaldehyde;N-benzyl-3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-amine;N-benzyl-6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c]isoquinolin-7-amine;3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-amine;2,2,2-trifluoroacetic acid?

The InChIKey is BIKMKPNZYSIJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O.C18H20N4O.C17H18N4.C7H6O.C2HF3O2/c1-30-22-10-7-19(8-11-22)17-29-25-24(16-28-29)23-12-9-21(13-20(23)15-27-25)26-14-18-5-3-2-4-6-18;1-23-15-5-2-12(3-6-15)11-22-18-17(10-21-22)16-7-4-14(19)8-13(16)9-20-18;1-2-4-12(5-3-1)9-18-14-6-7-15-13(8-14)10-19-17-16(15)11-20-21-17;8-6-7-4-2-1-3-5-7;3-2(4,5)1(6)7/h2-8,10-11,15-16,21,26H,9,12-14,17H2,1H3;2-3,5-6,9-10,14H,4,7-8,11,19H2,1H3;1-5,10-11,14,18H,6-9H2,(H,19,20,21);1-6H;(H,6,7).

What are the key properties of benzaldehyde;N-benzyl-3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-amine;N-benzyl-6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c]isoquinolin-7-amine;3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-amine;2,2,2-trifluoroacetic acid?

benzaldehyde;N-benzyl-3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-amine;N-benzyl-6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c]isoquinolin-7-amine;3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-amine;2,2,2-trifluoroacetic acid has a molecular weight of 1205.40 g/mol, XLogP of 11.18, 13 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for benzaldehyde;N-benzyl-3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-amine;N-benzyl-6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c]isoquinolin-7-amine;3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 161125334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).