5-methyl-1-[3-[2-(3-methyl-2-oxo-3-azabicyclo[3.1.0]hexan-1-yl)ethynyl]phenyl]pyrazolo[5,4-c]pyridazine-3-carboxamide

C21H18N6O2 — CID 123999143

About 5-methyl-1-[3-[2-(3-methyl-2-oxo-3-azabicyclo[3.1.0]hexan-1-yl)ethynyl]phenyl]pyrazolo[5,4-c]pyridazine-3-carboxamide

5-methyl-1-[3-[2-(3-methyl-2-oxo-3-azabicyclo[3.1.0]hexan-1-yl)ethynyl]phenyl]pyrazolo[5,4-c]pyridazine-3-carboxamide (PubChem CID 123999143) has the molecular formula C21H18N6O2 and a molecular weight of 386.42 g/mol. Its IUPAC name is 5-methyl-1-[3-[2-(3-methyl-2-oxo-3-azabicyclo[3.1.0]hexan-1-yl)ethynyl]phenyl]pyrazolo[5,4-c]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 5-methyl-1-[3-[2-(3-methyl-2-oxo-3-azabicyclo[3.1.0]hexan-1-yl)ethynyl]phenyl]pyrazolo[5,4-c]pyridazine-3-carboxamide
• PubChem CID: 123999143
• Molecular Formula: C21H18N6O2
• Molecular Weight: 386.42 g/mol
• Exact Mass: 386.15
• IUPAC Name: 5-methyl-1-[3-[2-(3-methyl-2-oxo-3-azabicyclo[3.1.0]hexan-1-yl)ethynyl]phenyl]pyrazolo[5,4-c]pyridazine-3-carboxamide
• SMILES: Cc1cc2c(C(N)=O)nn(-c3cccc(C#CC45CC4CN(C)C5=O)c3)c2nn1
• InChI: InChI=1S/C21H18N6O2/c1-12-8-16-17(18(22)28)25-27(19(16)24-23-12)15-5-3-4-13(9-15)6-7-21-10-14(21)11-26(2)20(21)29/h3-5,8-9,14H,10-11H2,1-2H3,(H2,22,28)
• InChIKey: XEEHAVFOWUTOSW-UHFFFAOYSA-N
• XLogP: 1.05
• TPSA: 107.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.42
LogP ≤ 5	1.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[3-[2-(3-methyl-2-oxo-3-azabicyclo[3.1.0]hexan-1-yl)ethynyl]phenyl]pyrazolo[5,4-c]pyridazine-3-carboxamide?

The IUPAC name of 5-methyl-1-[3-[2-(3-methyl-2-oxo-3-azabicyclo[3.1.0]hexan-1-yl)ethynyl]phenyl]pyrazolo[5,4-c]pyridazine-3-carboxamide (CID 123999143) is 5-methyl-1-[3-[2-(3-methyl-2-oxo-3-azabicyclo[3.1.0]hexan-1-yl)ethynyl]phenyl]pyrazolo[5,4-c]pyridazine-3-carboxamide.

What is the SMILES notation for 5-methyl-1-[3-[2-(3-methyl-2-oxo-3-azabicyclo[3.1.0]hexan-1-yl)ethynyl]phenyl]pyrazolo[5,4-c]pyridazine-3-carboxamide?

The canonical SMILES for 5-methyl-1-[3-[2-(3-methyl-2-oxo-3-azabicyclo[3.1.0]hexan-1-yl)ethynyl]phenyl]pyrazolo[5,4-c]pyridazine-3-carboxamide is Cc1cc2c(C(N)=O)nn(-c3cccc(C#CC45CC4CN(C)C5=O)c3)c2nn1.

What is the InChIKey of 5-methyl-1-[3-[2-(3-methyl-2-oxo-3-azabicyclo[3.1.0]hexan-1-yl)ethynyl]phenyl]pyrazolo[5,4-c]pyridazine-3-carboxamide?

The InChIKey is XEEHAVFOWUTOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O2/c1-12-8-16-17(18(22)28)25-27(19(16)24-23-12)15-5-3-4-13(9-15)6-7-21-10-14(21)11-26(2)20(21)29/h3-5,8-9,14H,10-11H2,1-2H3,(H2,22,28).

What are the key properties of 5-methyl-1-[3-[2-(3-methyl-2-oxo-3-azabicyclo[3.1.0]hexan-1-yl)ethynyl]phenyl]pyrazolo[5,4-c]pyridazine-3-carboxamide?

5-methyl-1-[3-[2-(3-methyl-2-oxo-3-azabicyclo[3.1.0]hexan-1-yl)ethynyl]phenyl]pyrazolo[5,4-c]pyridazine-3-carboxamide has a molecular weight of 386.42 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-1-[3-[2-(3-methyl-2-oxo-3-azabicyclo[3.1.0]hexan-1-yl)ethynyl]phenyl]pyrazolo[5,4-c]pyridazine-3-carboxamide is sourced from PubChem (CID 123999143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).