6-(4-chlorophenyl)-4-(5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-(1-methylpyrazol-4-yl)pyridazin-3-one

C21H20ClN5O3 — CID 164896823

About 6-(4-chlorophenyl)-4-(5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-(1-methylpyrazol-4-yl)pyridazin-3-one

6-(4-chlorophenyl)-4-(5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-(1-methylpyrazol-4-yl)pyridazin-3-one (PubChem CID 164896823) has the molecular formula C21H20ClN5O3 and a molecular weight of 425.88 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-4-(5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-(1-methylpyrazol-4-yl)pyridazin-3-one.

Molecular Properties

• Compound Name: 6-(4-chlorophenyl)-4-(5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-(1-methylpyrazol-4-yl)pyridazin-3-one
• PubChem CID: 164896823
• Molecular Formula: C21H20ClN5O3
• Molecular Weight: 425.88 g/mol
• Exact Mass: 425.13
• IUPAC Name: 6-(4-chlorophenyl)-4-(5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-(1-methylpyrazol-4-yl)pyridazin-3-one
• SMILES: Cn1cc(-n2nc(-c3ccc(Cl)cc3)cc(C(=O)N3CC4CC3CC4O)c2=O)cn1
• InChI: InChI=1S/C21H20ClN5O3/c1-25-11-16(9-23-25)27-21(30)17(8-18(24-27)12-2-4-14(22)5-3-12)20(29)26-10-13-6-15(26)7-19(13)28/h2-5,8-9,11,13,15,19,28H,6-7,10H2,1H3
• InChIKey: ILXKSZUUBKYYMP-UHFFFAOYSA-N
• XLogP: 1.88
• TPSA: 93.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.88
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-4-(5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-(1-methylpyrazol-4-yl)pyridazin-3-one?

The IUPAC name of 6-(4-chlorophenyl)-4-(5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-(1-methylpyrazol-4-yl)pyridazin-3-one (CID 164896823) is 6-(4-chlorophenyl)-4-(5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-(1-methylpyrazol-4-yl)pyridazin-3-one.

What is the SMILES notation for 6-(4-chlorophenyl)-4-(5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-(1-methylpyrazol-4-yl)pyridazin-3-one?

The canonical SMILES for 6-(4-chlorophenyl)-4-(5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-(1-methylpyrazol-4-yl)pyridazin-3-one is Cn1cc(-n2nc(-c3ccc(Cl)cc3)cc(C(=O)N3CC4CC3CC4O)c2=O)cn1.

What is the InChIKey of 6-(4-chlorophenyl)-4-(5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-(1-methylpyrazol-4-yl)pyridazin-3-one?

The InChIKey is ILXKSZUUBKYYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O3/c1-25-11-16(9-23-25)27-21(30)17(8-18(24-27)12-2-4-14(22)5-3-12)20(29)26-10-13-6-15(26)7-19(13)28/h2-5,8-9,11,13,15,19,28H,6-7,10H2,1H3.

What are the key properties of 6-(4-chlorophenyl)-4-(5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-(1-methylpyrazol-4-yl)pyridazin-3-one?

6-(4-chlorophenyl)-4-(5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-(1-methylpyrazol-4-yl)pyridazin-3-one has a molecular weight of 425.88 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-chlorophenyl)-4-(5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-(1-methylpyrazol-4-yl)pyridazin-3-one is sourced from PubChem (CID 164896823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).