3-[7-(4-cyano-1,5-diphenylpyrazol-3-yl)-2-phenylpyrazolo[3,4-d]pyridazin-4-yl]-1,5-diphenylpyrazole-4-carbonitrile

C43H26N10 — CID 50905595

About 3-[7-(4-cyano-1,5-diphenylpyrazol-3-yl)-2-phenylpyrazolo[3,4-d]pyridazin-4-yl]-1,5-diphenylpyrazole-4-carbonitrile

3-[7-(4-cyano-1,5-diphenylpyrazol-3-yl)-2-phenylpyrazolo[3,4-d]pyridazin-4-yl]-1,5-diphenylpyrazole-4-carbonitrile (PubChem CID 50905595) has the molecular formula C43H26N10 and a molecular weight of 682.75 g/mol. Its IUPAC name is 3-[7-(4-cyano-1,5-diphenylpyrazol-3-yl)-2-phenylpyrazolo[3,4-d]pyridazin-4-yl]-1,5-diphenylpyrazole-4-carbonitrile.

Molecular Properties

• Compound Name: 3-[7-(4-cyano-1,5-diphenylpyrazol-3-yl)-2-phenylpyrazolo[3,4-d]pyridazin-4-yl]-1,5-diphenylpyrazole-4-carbonitrile
• PubChem CID: 50905595
• Molecular Formula: C43H26N10
• Molecular Weight: 682.75 g/mol
• Exact Mass: 682.23
• IUPAC Name: 3-[7-(4-cyano-1,5-diphenylpyrazol-3-yl)-2-phenylpyrazolo[3,4-d]pyridazin-4-yl]-1,5-diphenylpyrazole-4-carbonitrile
• SMILES: N#Cc1c(-c2nnc(-c3nn(-c4ccccc4)c(-c4ccccc4)c3C#N)c3nn(-c4ccccc4)cc23)nn(-c2ccccc2)c1-c1ccccc1
• InChI: InChI=1S/C43H26N10/c44-26-34-38(49-52(32-22-12-4-13-23-32)42(34)29-16-6-1-7-17-29)37-36-28-51(31-20-10-3-11-21-31)48-40(36)41(47-46-37)39-35(27-45)43(30-18-8-2-9-19-30)53(50-39)33-24-14-5-15-25-33/h1-25,28H
• InChIKey: NBSDMUPKUKTCQG-UHFFFAOYSA-N
• XLogP: 8.60
• TPSA: 126.82 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.75
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[7-(4-cyano-1,5-diphenylpyrazol-3-yl)-2-phenylpyrazolo[3,4-d]pyridazin-4-yl]-1,5-diphenylpyrazole-4-carbonitrile?

The IUPAC name of 3-[7-(4-cyano-1,5-diphenylpyrazol-3-yl)-2-phenylpyrazolo[3,4-d]pyridazin-4-yl]-1,5-diphenylpyrazole-4-carbonitrile (CID 50905595) is 3-[7-(4-cyano-1,5-diphenylpyrazol-3-yl)-2-phenylpyrazolo[3,4-d]pyridazin-4-yl]-1,5-diphenylpyrazole-4-carbonitrile.

What is the SMILES notation for 3-[7-(4-cyano-1,5-diphenylpyrazol-3-yl)-2-phenylpyrazolo[3,4-d]pyridazin-4-yl]-1,5-diphenylpyrazole-4-carbonitrile?

The canonical SMILES for 3-[7-(4-cyano-1,5-diphenylpyrazol-3-yl)-2-phenylpyrazolo[3,4-d]pyridazin-4-yl]-1,5-diphenylpyrazole-4-carbonitrile is N#Cc1c(-c2nnc(-c3nn(-c4ccccc4)c(-c4ccccc4)c3C#N)c3nn(-c4ccccc4)cc23)nn(-c2ccccc2)c1-c1ccccc1.

What is the InChIKey of 3-[7-(4-cyano-1,5-diphenylpyrazol-3-yl)-2-phenylpyrazolo[3,4-d]pyridazin-4-yl]-1,5-diphenylpyrazole-4-carbonitrile?

The InChIKey is NBSDMUPKUKTCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H26N10/c44-26-34-38(49-52(32-22-12-4-13-23-32)42(34)29-16-6-1-7-17-29)37-36-28-51(31-20-10-3-11-21-31)48-40(36)41(47-46-37)39-35(27-45)43(30-18-8-2-9-19-30)53(50-39)33-24-14-5-15-25-33/h1-25,28H.

What are the key properties of 3-[7-(4-cyano-1,5-diphenylpyrazol-3-yl)-2-phenylpyrazolo[3,4-d]pyridazin-4-yl]-1,5-diphenylpyrazole-4-carbonitrile?

3-[7-(4-cyano-1,5-diphenylpyrazol-3-yl)-2-phenylpyrazolo[3,4-d]pyridazin-4-yl]-1,5-diphenylpyrazole-4-carbonitrile has a molecular weight of 682.75 g/mol, XLogP of 8.60, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-(4-cyano-1,5-diphenylpyrazol-3-yl)-2-phenylpyrazolo[3,4-d]pyridazin-4-yl]-1,5-diphenylpyrazole-4-carbonitrile is sourced from PubChem (CID 50905595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).