3-(4-pyrazin-2-ylpyrazol-1-yl)benzonitrile;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]benzonitrile

C30H27BN8O2 — CID 159320432

About 3-(4-pyrazin-2-ylpyrazol-1-yl)benzonitrile;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]benzonitrile

3-(4-pyrazin-2-ylpyrazol-1-yl)benzonitrile;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]benzonitrile (PubChem CID 159320432) has the molecular formula C30H27BN8O2 and a molecular weight of 542.41 g/mol. Its IUPAC name is 3-(4-pyrazin-2-ylpyrazol-1-yl)benzonitrile;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-(4-pyrazin-2-ylpyrazol-1-yl)benzonitrile;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]benzonitrile
• PubChem CID: 159320432
• Molecular Formula: C30H27BN8O2
• Molecular Weight: 542.41 g/mol
• Exact Mass: 542.24
• IUPAC Name: 3-(4-pyrazin-2-ylpyrazol-1-yl)benzonitrile;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]benzonitrile
• SMILES: CC1(C)OB(c2cnn(-c3cccc(C#N)c3)c2)OC1(C)C.N#Cc1cccc(-n2cc(-c3cnccn3)cn2)c1
• InChI: InChI=1S/C16H18BN3O2.C14H9N5/c1-15(2)16(3,4)22-17(21-15)13-10-19-20(11-13)14-7-5-6-12(8-14)9-18;15-7-11-2-1-3-13(6-11)19-10-12(8-18-19)14-9-16-4-5-17-14/h5-8,10-11H,1-4H3;1-6,8-10H
• InChIKey: LDROVTWCPRXUPW-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 127.46 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.41
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-pyrazin-2-ylpyrazol-1-yl)benzonitrile;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]benzonitrile?

The IUPAC name of 3-(4-pyrazin-2-ylpyrazol-1-yl)benzonitrile;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]benzonitrile (CID 159320432) is 3-(4-pyrazin-2-ylpyrazol-1-yl)benzonitrile;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]benzonitrile.

What is the SMILES notation for 3-(4-pyrazin-2-ylpyrazol-1-yl)benzonitrile;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]benzonitrile?

The canonical SMILES for 3-(4-pyrazin-2-ylpyrazol-1-yl)benzonitrile;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]benzonitrile is CC1(C)OB(c2cnn(-c3cccc(C#N)c3)c2)OC1(C)C.N#Cc1cccc(-n2cc(-c3cnccn3)cn2)c1.

What is the InChIKey of 3-(4-pyrazin-2-ylpyrazol-1-yl)benzonitrile;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]benzonitrile?

The InChIKey is LDROVTWCPRXUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BN3O2.C14H9N5/c1-15(2)16(3,4)22-17(21-15)13-10-19-20(11-13)14-7-5-6-12(8-14)9-18;15-7-11-2-1-3-13(6-11)19-10-12(8-18-19)14-9-16-4-5-17-14/h5-8,10-11H,1-4H3;1-6,8-10H.

What are the key properties of 3-(4-pyrazin-2-ylpyrazol-1-yl)benzonitrile;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]benzonitrile?

3-(4-pyrazin-2-ylpyrazol-1-yl)benzonitrile;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]benzonitrile has a molecular weight of 542.41 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-pyrazin-2-ylpyrazol-1-yl)benzonitrile;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 159320432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).