4-[4-[5-methyl-3,4-bis(7-oxo-2-phenyl-6H-pyrazolo[3,4-d]pyridazin-4-yl)pyrazol-1-yl]phenyl]-2-phenyl-6H-pyrazolo[3,4-d]pyridazin-7-one

C43H28N14O3 — CID 139236290

About 4-[4-[5-methyl-3,4-bis(7-oxo-2-phenyl-6H-pyrazolo[3,4-d]pyridazin-4-yl)pyrazol-1-yl]phenyl]-2-phenyl-6H-pyrazolo[3,4-d]pyridazin-7-one

4-[4-[5-methyl-3,4-bis(7-oxo-2-phenyl-6H-pyrazolo[3,4-d]pyridazin-4-yl)pyrazol-1-yl]phenyl]-2-phenyl-6H-pyrazolo[3,4-d]pyridazin-7-one (PubChem CID 139236290) has the molecular formula C43H28N14O3 and a molecular weight of 788.79 g/mol. Its IUPAC name is 4-[4-[5-methyl-3,4-bis(7-oxo-2-phenyl-6H-pyrazolo[3,4-d]pyridazin-4-yl)pyrazol-1-yl]phenyl]-2-phenyl-6H-pyrazolo[3,4-d]pyridazin-7-one.

Molecular Properties

• Compound Name: 4-[4-[5-methyl-3,4-bis(7-oxo-2-phenyl-6H-pyrazolo[3,4-d]pyridazin-4-yl)pyrazol-1-yl]phenyl]-2-phenyl-6H-pyrazolo[3,4-d]pyridazin-7-one
• PubChem CID: 139236290
• Molecular Formula: C43H28N14O3
• Molecular Weight: 788.79 g/mol
• Exact Mass: 788.25
• IUPAC Name: 4-[4-[5-methyl-3,4-bis(7-oxo-2-phenyl-6H-pyrazolo[3,4-d]pyridazin-4-yl)pyrazol-1-yl]phenyl]-2-phenyl-6H-pyrazolo[3,4-d]pyridazin-7-one
• SMILES: Cc1c(-c2n[nH]c(=O)c3nn(-c4ccccc4)cc23)c(-c2n[nH]c(=O)c3nn(-c4ccccc4)cc23)nn1-c1ccc(-c2n[nH]c(=O)c3nn(-c4ccccc4)cc23)cc1
• InChI: InChI=1S/C43H28N14O3/c1-24-33(35-31-22-55(27-13-7-3-8-14-27)51-38(31)42(59)48-45-35)40(36-32-23-56(28-15-9-4-10-16-28)52-39(32)43(60)49-46-36)53-57(24)29-19-17-25(18-20-29)34-30-21-54(26-11-5-2-6-12-26)50-37(30)41(58)47-44-34/h2-23H,1H3,(H,47,58)(H,48,59)(H,49,60)
• InChIKey: ZAAZPWFGTSOOLT-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 208.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	788.79
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-methyl-3,4-bis(7-oxo-2-phenyl-6H-pyrazolo[3,4-d]pyridazin-4-yl)pyrazol-1-yl]phenyl]-2-phenyl-6H-pyrazolo[3,4-d]pyridazin-7-one?

The IUPAC name of 4-[4-[5-methyl-3,4-bis(7-oxo-2-phenyl-6H-pyrazolo[3,4-d]pyridazin-4-yl)pyrazol-1-yl]phenyl]-2-phenyl-6H-pyrazolo[3,4-d]pyridazin-7-one (CID 139236290) is 4-[4-[5-methyl-3,4-bis(7-oxo-2-phenyl-6H-pyrazolo[3,4-d]pyridazin-4-yl)pyrazol-1-yl]phenyl]-2-phenyl-6H-pyrazolo[3,4-d]pyridazin-7-one.

What is the SMILES notation for 4-[4-[5-methyl-3,4-bis(7-oxo-2-phenyl-6H-pyrazolo[3,4-d]pyridazin-4-yl)pyrazol-1-yl]phenyl]-2-phenyl-6H-pyrazolo[3,4-d]pyridazin-7-one?

The canonical SMILES for 4-[4-[5-methyl-3,4-bis(7-oxo-2-phenyl-6H-pyrazolo[3,4-d]pyridazin-4-yl)pyrazol-1-yl]phenyl]-2-phenyl-6H-pyrazolo[3,4-d]pyridazin-7-one is Cc1c(-c2n[nH]c(=O)c3nn(-c4ccccc4)cc23)c(-c2n[nH]c(=O)c3nn(-c4ccccc4)cc23)nn1-c1ccc(-c2n[nH]c(=O)c3nn(-c4ccccc4)cc23)cc1.

What is the InChIKey of 4-[4-[5-methyl-3,4-bis(7-oxo-2-phenyl-6H-pyrazolo[3,4-d]pyridazin-4-yl)pyrazol-1-yl]phenyl]-2-phenyl-6H-pyrazolo[3,4-d]pyridazin-7-one?

The InChIKey is ZAAZPWFGTSOOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H28N14O3/c1-24-33(35-31-22-55(27-13-7-3-8-14-27)51-38(31)42(59)48-45-35)40(36-32-23-56(28-15-9-4-10-16-28)52-39(32)43(60)49-46-36)53-57(24)29-19-17-25(18-20-29)34-30-21-54(26-11-5-2-6-12-26)50-37(30)41(58)47-44-34/h2-23H,1H3,(H,47,58)(H,48,59)(H,49,60).

What are the key properties of 4-[4-[5-methyl-3,4-bis(7-oxo-2-phenyl-6H-pyrazolo[3,4-d]pyridazin-4-yl)pyrazol-1-yl]phenyl]-2-phenyl-6H-pyrazolo[3,4-d]pyridazin-7-one?

4-[4-[5-methyl-3,4-bis(7-oxo-2-phenyl-6H-pyrazolo[3,4-d]pyridazin-4-yl)pyrazol-1-yl]phenyl]-2-phenyl-6H-pyrazolo[3,4-d]pyridazin-7-one has a molecular weight of 788.79 g/mol, XLogP of 5.45, 7 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[5-methyl-3,4-bis(7-oxo-2-phenyl-6H-pyrazolo[3,4-d]pyridazin-4-yl)pyrazol-1-yl]phenyl]-2-phenyl-6H-pyrazolo[3,4-d]pyridazin-7-one is sourced from PubChem (CID 139236290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).