3-[[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]boretane-1-carbonitrile

C15H16BN7 — CID 143656304

About 3-[[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]boretane-1-carbonitrile

3-[[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]boretane-1-carbonitrile (PubChem CID 143656304) has the molecular formula C15H16BN7 and a molecular weight of 305.15 g/mol. Its IUPAC name is 3-[[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]boretane-1-carbonitrile.

Molecular Properties

• Compound Name: 3-[[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]boretane-1-carbonitrile
• PubChem CID: 143656304
• Molecular Formula: C15H16BN7
• Molecular Weight: 305.15 g/mol
• Exact Mass: 305.16
• IUPAC Name: 3-[[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]boretane-1-carbonitrile
• SMILES: Cn1cc(-c2cnn3c(N)cc(CC4CB(C#N)C4)nc23)cn1
• InChI: InChI=1S/C15H16BN7/c1-22-8-11(6-19-22)13-7-20-23-14(18)3-12(21-15(13)23)2-10-4-16(5-10)9-17/h3,6-8,10H,2,4-5,18H2,1H3
• InChIKey: AEVKYLQWQIUGLW-UHFFFAOYSA-N
• XLogP: 1.44
• TPSA: 97.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	305.15
LogP ≤ 5	1.44
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-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]boretane-1-carbonitrile?

The IUPAC name of 3-[[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]boretane-1-carbonitrile (CID 143656304) is 3-[[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]boretane-1-carbonitrile.

What is the SMILES notation for 3-[[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]boretane-1-carbonitrile?

The canonical SMILES for 3-[[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]boretane-1-carbonitrile is Cn1cc(-c2cnn3c(N)cc(CC4CB(C#N)C4)nc23)cn1.

What is the InChIKey of 3-[[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]boretane-1-carbonitrile?

The InChIKey is AEVKYLQWQIUGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BN7/c1-22-8-11(6-19-22)13-7-20-23-14(18)3-12(21-15(13)23)2-10-4-16(5-10)9-17/h3,6-8,10H,2,4-5,18H2,1H3.

What are the key properties of 3-[[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]boretane-1-carbonitrile?

3-[[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]boretane-1-carbonitrile has a molecular weight of 305.15 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]boretane-1-carbonitrile is sourced from PubChem (CID 143656304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).