3-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-4-(1H-pyrazol-4-yl)phenol

C₂₂H₂₅N₅O₂ — CID 155024158

About 3-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-4-(1H-pyrazol-4-yl)phenol

3-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-4-(1H-pyrazol-4-yl)phenol (PubChem CID 155024158) has the molecular formula C₂₂H₂₅N₅O₂ and a molecular weight of 391.48 g/mol. Its IUPAC name is 3-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-4-(1H-pyrazol-4-yl)phenol.

Molecular Properties

• Compound Name: 3-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-4-(1H-pyrazol-4-yl)phenol
• PubChem CID: 155024158
• Molecular Formula: C₂₂H₂₅N₅O₂
• Molecular Weight: 391.48 g/mol
• Exact Mass: 391.20
• IUPAC Name: 3-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-4-(1H-pyrazol-4-yl)phenol
• SMILES: C[C@]12CC[C@](C)(CC(Oc3ccc(-c4cc(O)ccc4-c4cn[nH]c4)nn3)C1)N2
• InChI: InChI=1S/C22H25N5O2/c1-21-7-8-22(2,27-21)11-16(10-21)29-20-6-5-19(25-26-20)18-9-15(28)3-4-17(18)14-12-23-24-13-14/h3-6,9,12-13,16,27-28H,7-8,10-11H2,1-2H3,(H,23,24)/t16?,21-,22+
• InChIKey: DTJUGHGZHZDWGH-WKRVNPTQSA-N
• XLogP: 3.68
• TPSA: 95.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.48
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-4-(1H-pyrazol-4-yl)phenol?

The IUPAC name of 3-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-4-(1H-pyrazol-4-yl)phenol (CID 155024158) is 3-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-4-(1H-pyrazol-4-yl)phenol.

What is the SMILES notation for 3-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-4-(1H-pyrazol-4-yl)phenol?

The canonical SMILES for 3-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-4-(1H-pyrazol-4-yl)phenol is C[C@]12CC[C@](C)(CC(Oc3ccc(-c4cc(O)ccc4-c4cn[nH]c4)nn3)C1)N2.

What is the InChIKey of 3-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-4-(1H-pyrazol-4-yl)phenol?

The InChIKey is DTJUGHGZHZDWGH-WKRVNPTQSA-N. The full InChI is InChI=1S/C22H25N5O2/c1-21-7-8-22(2,27-21)11-16(10-21)29-20-6-5-19(25-26-20)18-9-15(28)3-4-17(18)14-12-23-24-13-14/h3-6,9,12-13,16,27-28H,7-8,10-11H2,1-2H3,(H,23,24)/t16?,21-,22+.

What are the key properties of 3-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-4-(1H-pyrazol-4-yl)phenol?

3-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-4-(1H-pyrazol-4-yl)phenol has a molecular weight of 391.48 g/mol, XLogP of 3.68, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-4-(1H-pyrazol-4-yl)phenol is sourced from PubChem (CID 155024158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155024158 — identifiers, structure, computed properties (public domain)

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