3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]borinane-1-carbonitrile;ethane

C18H23BBrN7 — CID 143436633

About 3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]borinane-1-carbonitrile;ethane

3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]borinane-1-carbonitrile;ethane (PubChem CID 143436633) has the molecular formula C18H23BBrN7 and a molecular weight of 428.15 g/mol. Its IUPAC name is 3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]borinane-1-carbonitrile;ethane.

Molecular Properties

• Compound Name: 3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]borinane-1-carbonitrile;ethane
• PubChem CID: 143436633
• Molecular Formula: C18H23BBrN7
• Molecular Weight: 428.15 g/mol
• Exact Mass: 427.13
• IUPAC Name: 3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]borinane-1-carbonitrile;ethane
• SMILES: CC.Cn1cc(-c2cnn3c(N)c(Br)c(C4CCCB(C#N)C4)nc23)cn1
• InChI: InChI=1S/C16H17BBrN7.C2H6/c1-24-8-11(6-21-24)12-7-22-25-15(20)13(18)14(23-16(12)25)10-3-2-4-17(5-10)9-19;1-2/h6-8,10H,2-5,20H2,1H3;1-2H3
• InChIKey: KZQJLJGLIFJPBN-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 97.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.15
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]borinane-1-carbonitrile;ethane?

The IUPAC name of 3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]borinane-1-carbonitrile;ethane (CID 143436633) is 3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]borinane-1-carbonitrile;ethane.

What is the SMILES notation for 3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]borinane-1-carbonitrile;ethane?

The canonical SMILES for 3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]borinane-1-carbonitrile;ethane is CC.Cn1cc(-c2cnn3c(N)c(Br)c(C4CCCB(C#N)C4)nc23)cn1.

What is the InChIKey of 3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]borinane-1-carbonitrile;ethane?

The InChIKey is KZQJLJGLIFJPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BBrN7.C2H6/c1-24-8-11(6-21-24)12-7-22-25-15(20)13(18)14(23-16(12)25)10-3-2-4-17(5-10)9-19;1-2/h6-8,10H,2-5,20H2,1H3;1-2H3.

What are the key properties of 3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]borinane-1-carbonitrile;ethane?

3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]borinane-1-carbonitrile;ethane has a molecular weight of 428.15 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]borinane-1-carbonitrile;ethane is sourced from PubChem (CID 143436633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).