3-(3-pyrazolo[1,5-b]pyridazin-3-ylanilino)benzonitrile

C₁₉H₁₃N₅ — CID 155513139

About 3-(3-pyrazolo[1,5-b]pyridazin-3-ylanilino)benzonitrile

3-(3-pyrazolo[1,5-b]pyridazin-3-ylanilino)benzonitrile (PubChem CID 155513139) has the molecular formula C₁₉H₁₃N₅ and a molecular weight of 311.35 g/mol. Its IUPAC name is 3-(3-pyrazolo[1,5-b]pyridazin-3-ylanilino)benzonitrile.

Molecular Properties

• Compound Name: 3-(3-pyrazolo[1,5-b]pyridazin-3-ylanilino)benzonitrile
• PubChem CID: 155513139
• Molecular Formula: C₁₉H₁₃N₅
• Molecular Weight: 311.35 g/mol
• Exact Mass: 311.12
• IUPAC Name: 3-(3-pyrazolo[1,5-b]pyridazin-3-ylanilino)benzonitrile
• SMILES: N#Cc1cccc(Nc2cccc(-c3cnn4ncccc34)c2)c1
• InChI: InChI=1S/C19H13N5/c20-12-14-4-1-6-16(10-14)23-17-7-2-5-15(11-17)18-13-22-24-19(18)8-3-9-21-24/h1-11,13,23H
• InChIKey: RYYFRPLGEOLZKY-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 66.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	311.35
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(3-pyrazolo[1,5-b]pyridazin-3-ylanilino)benzonitrile?

The IUPAC name of 3-(3-pyrazolo[1,5-b]pyridazin-3-ylanilino)benzonitrile (CID 155513139) is 3-(3-pyrazolo[1,5-b]pyridazin-3-ylanilino)benzonitrile.

What is the SMILES notation for 3-(3-pyrazolo[1,5-b]pyridazin-3-ylanilino)benzonitrile?

The canonical SMILES for 3-(3-pyrazolo[1,5-b]pyridazin-3-ylanilino)benzonitrile is N#Cc1cccc(Nc2cccc(-c3cnn4ncccc34)c2)c1.

What is the InChIKey of 3-(3-pyrazolo[1,5-b]pyridazin-3-ylanilino)benzonitrile?

The InChIKey is RYYFRPLGEOLZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N5/c20-12-14-4-1-6-16(10-14)23-17-7-2-5-15(11-17)18-13-22-24-19(18)8-3-9-21-24/h1-11,13,23H.

What are the key properties of 3-(3-pyrazolo[1,5-b]pyridazin-3-ylanilino)benzonitrile?

3-(3-pyrazolo[1,5-b]pyridazin-3-ylanilino)benzonitrile has a molecular weight of 311.35 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-pyrazolo[1,5-b]pyridazin-3-ylanilino)benzonitrile is sourced from PubChem (CID 155513139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155513139 — identifiers, structure, computed properties (public domain)

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