1-[1-(4-fluorophenyl)-5-phenylpyrazolo[3,4-f]isoquinolin-3-yl]-2-[1-(4-fluorophenyl)-5-pyridin-3-ylpyrazolo[3,4-f]isoquinolin-3-yl]ethane-1,2-diol

C45H29F2N7O2 — CID 91572471

About 1-[1-(4-fluorophenyl)-5-phenylpyrazolo[3,4-f]isoquinolin-3-yl]-2-[1-(4-fluorophenyl)-5-pyridin-3-ylpyrazolo[3,4-f]isoquinolin-3-yl]ethane-1,2-diol

1-[1-(4-fluorophenyl)-5-phenylpyrazolo[3,4-f]isoquinolin-3-yl]-2-[1-(4-fluorophenyl)-5-pyridin-3-ylpyrazolo[3,4-f]isoquinolin-3-yl]ethane-1,2-diol (PubChem CID 91572471) has the molecular formula C45H29F2N7O2 and a molecular weight of 737.77 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)-5-phenylpyrazolo[3,4-f]isoquinolin-3-yl]-2-[1-(4-fluorophenyl)-5-pyridin-3-ylpyrazolo[3,4-f]isoquinolin-3-yl]ethane-1,2-diol.

Molecular Properties

• Compound Name: 1-[1-(4-fluorophenyl)-5-phenylpyrazolo[3,4-f]isoquinolin-3-yl]-2-[1-(4-fluorophenyl)-5-pyridin-3-ylpyrazolo[3,4-f]isoquinolin-3-yl]ethane-1,2-diol
• PubChem CID: 91572471
• Molecular Formula: C45H29F2N7O2
• Molecular Weight: 737.77 g/mol
• Exact Mass: 737.24
• IUPAC Name: 1-[1-(4-fluorophenyl)-5-phenylpyrazolo[3,4-f]isoquinolin-3-yl]-2-[1-(4-fluorophenyl)-5-pyridin-3-ylpyrazolo[3,4-f]isoquinolin-3-yl]ethane-1,2-diol
• SMILES: OC(c1nn(-c2ccc(F)cc2)c2c1cc(-c1ccccc1)c1cnccc12)C(O)c1nn(-c2ccc(F)cc2)c2c1cc(-c1cccnc1)c1cnccc12
• InChI: InChI=1S/C45H29F2N7O2/c46-28-8-12-30(13-9-28)53-42-32-16-19-49-24-38(32)34(26-5-2-1-3-6-26)21-36(42)40(51-53)44(55)45(56)41-37-22-35(27-7-4-18-48-23-27)39-25-50-20-17-33(39)43(37)54(52-41)31-14-10-29(47)11-15-31/h1-25,44-45,55-56H
• InChIKey: GBLIDAANLTUAMK-UHFFFAOYSA-N
• XLogP: 9.23
• TPSA: 114.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.77
LogP ≤ 5	9.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluorophenyl)-5-phenylpyrazolo[3,4-f]isoquinolin-3-yl]-2-[1-(4-fluorophenyl)-5-pyridin-3-ylpyrazolo[3,4-f]isoquinolin-3-yl]ethane-1,2-diol?

The IUPAC name of 1-[1-(4-fluorophenyl)-5-phenylpyrazolo[3,4-f]isoquinolin-3-yl]-2-[1-(4-fluorophenyl)-5-pyridin-3-ylpyrazolo[3,4-f]isoquinolin-3-yl]ethane-1,2-diol (CID 91572471) is 1-[1-(4-fluorophenyl)-5-phenylpyrazolo[3,4-f]isoquinolin-3-yl]-2-[1-(4-fluorophenyl)-5-pyridin-3-ylpyrazolo[3,4-f]isoquinolin-3-yl]ethane-1,2-diol.

What is the SMILES notation for 1-[1-(4-fluorophenyl)-5-phenylpyrazolo[3,4-f]isoquinolin-3-yl]-2-[1-(4-fluorophenyl)-5-pyridin-3-ylpyrazolo[3,4-f]isoquinolin-3-yl]ethane-1,2-diol?

The canonical SMILES for 1-[1-(4-fluorophenyl)-5-phenylpyrazolo[3,4-f]isoquinolin-3-yl]-2-[1-(4-fluorophenyl)-5-pyridin-3-ylpyrazolo[3,4-f]isoquinolin-3-yl]ethane-1,2-diol is OC(c1nn(-c2ccc(F)cc2)c2c1cc(-c1ccccc1)c1cnccc12)C(O)c1nn(-c2ccc(F)cc2)c2c1cc(-c1cccnc1)c1cnccc12.

What is the InChIKey of 1-[1-(4-fluorophenyl)-5-phenylpyrazolo[3,4-f]isoquinolin-3-yl]-2-[1-(4-fluorophenyl)-5-pyridin-3-ylpyrazolo[3,4-f]isoquinolin-3-yl]ethane-1,2-diol?

The InChIKey is GBLIDAANLTUAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29F2N7O2/c46-28-8-12-30(13-9-28)53-42-32-16-19-49-24-38(32)34(26-5-2-1-3-6-26)21-36(42)40(51-53)44(55)45(56)41-37-22-35(27-7-4-18-48-23-27)39-25-50-20-17-33(39)43(37)54(52-41)31-14-10-29(47)11-15-31/h1-25,44-45,55-56H.

What are the key properties of 1-[1-(4-fluorophenyl)-5-phenylpyrazolo[3,4-f]isoquinolin-3-yl]-2-[1-(4-fluorophenyl)-5-pyridin-3-ylpyrazolo[3,4-f]isoquinolin-3-yl]ethane-1,2-diol?

1-[1-(4-fluorophenyl)-5-phenylpyrazolo[3,4-f]isoquinolin-3-yl]-2-[1-(4-fluorophenyl)-5-pyridin-3-ylpyrazolo[3,4-f]isoquinolin-3-yl]ethane-1,2-diol has a molecular weight of 737.77 g/mol, XLogP of 9.23, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(4-fluorophenyl)-5-phenylpyrazolo[3,4-f]isoquinolin-3-yl]-2-[1-(4-fluorophenyl)-5-pyridin-3-ylpyrazolo[3,4-f]isoquinolin-3-yl]ethane-1,2-diol is sourced from PubChem (CID 91572471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).