[7-(1-benzylpiperidin-3-yl)pyrazolo[1,5-a]pyrimidin-2-yl]boronic acid

C18H21BN4O2 — CID 167436094

IUPAC[7-(1-benzylpiperidin-3-yl)pyrazolo[1,5-a]pyrimidin-2-yl]boronic acid
SMILESOB(O)c1cc2nccc(C3CCCN(Cc4ccccc4)C3)n2n1
InChIInChI=1S/C18H21BN4O2/c24-19(25)17-11-18-20-9-8-16(23(18)21-17)15-7-4-10-22(13-15)12-14-5-2-1-3-6-14/h1-3,5-6,8-9,11,15,24-25H,4,7,10,12-13H2
InChIKeyAHMUSSCOKSNSHO-UHFFFAOYSA-N
MW336.20 g/mol
LogP0.79
Rot. Bonds4

About [7-(1-benzylpiperidin-3-yl)pyrazolo[1,5-a]pyrimidin-2-yl]boronic acid

[7-(1-benzylpiperidin-3-yl)pyrazolo[1,5-a]pyrimidin-2-yl]boronic acid (PubChem CID 167436094) has the molecular formula C18H21BN4O2 and a molecular weight of 336.20 g/mol. Its IUPAC name is [7-(1-benzylpiperidin-3-yl)pyrazolo[1,5-a]pyrimidin-2-yl]boronic acid.

Molecular Properties

Compound Name[7-(1-benzylpiperidin-3-yl)pyrazolo[1,5-a]pyrimidin-2-yl]boronic acid
PubChem CID167436094
Molecular FormulaC18H21BN4O2
Molecular Weight336.20 g/mol
Exact Mass336.18
IUPAC Name[7-(1-benzylpiperidin-3-yl)pyrazolo[1,5-a]pyrimidin-2-yl]boronic acid
SMILESOB(O)c1cc2nccc(C3CCCN(Cc4ccccc4)C3)n2n1
InChIInChI=1S/C18H21BN4O2/c24-19(25)17-11-18-20-9-8-16(23(18)21-17)15-7-4-10-22(13-15)12-14-5-2-1-3-6-14/h1-3,5-6,8-9,11,15,24-25H,4,7,10,12-13H2
InChIKeyAHMUSSCOKSNSHO-UHFFFAOYSA-N
XLogP0.79
TPSA73.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.20
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [7-(1-benzylpiperidin-3-yl)pyrazolo[1,5-a]pyrimidin-2-yl]boronic acid?
The IUPAC name of [7-(1-benzylpiperidin-3-yl)pyrazolo[1,5-a]pyrimidin-2-yl]boronic acid (CID 167436094) is [7-(1-benzylpiperidin-3-yl)pyrazolo[1,5-a]pyrimidin-2-yl]boronic acid.
What is the SMILES notation for [7-(1-benzylpiperidin-3-yl)pyrazolo[1,5-a]pyrimidin-2-yl]boronic acid?
The canonical SMILES for [7-(1-benzylpiperidin-3-yl)pyrazolo[1,5-a]pyrimidin-2-yl]boronic acid is OB(O)c1cc2nccc(C3CCCN(Cc4ccccc4)C3)n2n1.
What is the InChIKey of [7-(1-benzylpiperidin-3-yl)pyrazolo[1,5-a]pyrimidin-2-yl]boronic acid?
The InChIKey is AHMUSSCOKSNSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BN4O2/c24-19(25)17-11-18-20-9-8-16(23(18)21-17)15-7-4-10-22(13-15)12-14-5-2-1-3-6-14/h1-3,5-6,8-9,11,15,24-25H,4,7,10,12-13H2.
What are the key properties of [7-(1-benzylpiperidin-3-yl)pyrazolo[1,5-a]pyrimidin-2-yl]boronic acid?
[7-(1-benzylpiperidin-3-yl)pyrazolo[1,5-a]pyrimidin-2-yl]boronic acid has a molecular weight of 336.20 g/mol, XLogP of 0.79, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(1-benzylpiperidin-3-yl)pyrazolo[1,5-a]pyrimidin-2-yl]boronic acid is sourced from PubChem (CID 167436094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).