N-methyl-N-[6-(4-pyrazol-1-yl-2,3-dihydro-1H-indazol-7-yl)pyridazin-3-yl]-8-azabicyclo[3.2.1]octan-3-amine

C22H26N8 — CID 167502541

About N-methyl-N-[6-(4-pyrazol-1-yl-2,3-dihydro-1H-indazol-7-yl)pyridazin-3-yl]-8-azabicyclo[3.2.1]octan-3-amine

N-methyl-N-[6-(4-pyrazol-1-yl-2,3-dihydro-1H-indazol-7-yl)pyridazin-3-yl]-8-azabicyclo[3.2.1]octan-3-amine (PubChem CID 167502541) has the molecular formula C22H26N8 and a molecular weight of 402.51 g/mol. Its IUPAC name is N-methyl-N-[6-(4-pyrazol-1-yl-2,3-dihydro-1H-indazol-7-yl)pyridazin-3-yl]-8-azabicyclo[3.2.1]octan-3-amine.

Molecular Properties

• Compound Name: N-methyl-N-[6-(4-pyrazol-1-yl-2,3-dihydro-1H-indazol-7-yl)pyridazin-3-yl]-8-azabicyclo[3.2.1]octan-3-amine
• PubChem CID: 167502541
• Molecular Formula: C22H26N8
• Molecular Weight: 402.51 g/mol
• Exact Mass: 402.23
• IUPAC Name: N-methyl-N-[6-(4-pyrazol-1-yl-2,3-dihydro-1H-indazol-7-yl)pyridazin-3-yl]-8-azabicyclo[3.2.1]octan-3-amine
• SMILES: CN(c1ccc(-c2ccc(-n3cccn3)c3c2NNC3)nn1)C1CC2CCC(C1)N2
• InChI: InChI=1S/C22H26N8/c1-29(16-11-14-3-4-15(12-16)25-14)21-8-6-19(26-27-21)17-5-7-20(30-10-2-9-24-30)18-13-23-28-22(17)18/h2,5-10,14-16,23,25,28H,3-4,11-13H2,1H3
• InChIKey: SHEBQMMBYDBRON-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 82.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.51
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[6-(4-pyrazol-1-yl-2,3-dihydro-1H-indazol-7-yl)pyridazin-3-yl]-8-azabicyclo[3.2.1]octan-3-amine?

The IUPAC name of N-methyl-N-[6-(4-pyrazol-1-yl-2,3-dihydro-1H-indazol-7-yl)pyridazin-3-yl]-8-azabicyclo[3.2.1]octan-3-amine (CID 167502541) is N-methyl-N-[6-(4-pyrazol-1-yl-2,3-dihydro-1H-indazol-7-yl)pyridazin-3-yl]-8-azabicyclo[3.2.1]octan-3-amine.

What is the SMILES notation for N-methyl-N-[6-(4-pyrazol-1-yl-2,3-dihydro-1H-indazol-7-yl)pyridazin-3-yl]-8-azabicyclo[3.2.1]octan-3-amine?

The canonical SMILES for N-methyl-N-[6-(4-pyrazol-1-yl-2,3-dihydro-1H-indazol-7-yl)pyridazin-3-yl]-8-azabicyclo[3.2.1]octan-3-amine is CN(c1ccc(-c2ccc(-n3cccn3)c3c2NNC3)nn1)C1CC2CCC(C1)N2.

What is the InChIKey of N-methyl-N-[6-(4-pyrazol-1-yl-2,3-dihydro-1H-indazol-7-yl)pyridazin-3-yl]-8-azabicyclo[3.2.1]octan-3-amine?

The InChIKey is SHEBQMMBYDBRON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8/c1-29(16-11-14-3-4-15(12-16)25-14)21-8-6-19(26-27-21)17-5-7-20(30-10-2-9-24-30)18-13-23-28-22(17)18/h2,5-10,14-16,23,25,28H,3-4,11-13H2,1H3.

What are the key properties of N-methyl-N-[6-(4-pyrazol-1-yl-2,3-dihydro-1H-indazol-7-yl)pyridazin-3-yl]-8-azabicyclo[3.2.1]octan-3-amine?

N-methyl-N-[6-(4-pyrazol-1-yl-2,3-dihydro-1H-indazol-7-yl)pyridazin-3-yl]-8-azabicyclo[3.2.1]octan-3-amine has a molecular weight of 402.51 g/mol, XLogP of 2.48, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-N-[6-(4-pyrazol-1-yl-2,3-dihydro-1H-indazol-7-yl)pyridazin-3-yl]-8-azabicyclo[3.2.1]octan-3-amine is sourced from PubChem (CID 167502541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).