[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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Related Compounds

7-(1-benzylpiperidin-3-yl)-2-(3,5-dichloro-4-pyridinyl)pyrazolo[1,5-a]pyrimidine
CID 166871227
N'-[7-(1-benzylpiperidin-3-yl)pyrazolo[1,5-a]pyrimidin-2-yl]-N'-methylethane-1,2-diamine
CID 166871134
7-(1-benzylpiperidin-3-yl)-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidine
CID 166871451
7-(1-benzylpiperidin-3-yl)-2-methyl-3-[2-(trifluoromethyl)-4-pyridinyl]pyrazolo[1,5-a]pyrimidine
CID 166871092
N-[[7-(1-benzylpiperidin-3-yl)-2-chloropyrazolo[1,5-a]pyrimidin-3-yl]methyl]-1-(oxan-4-yl)methanamine
CID 166871311
7-[(3S)-1-benzylpiperidin-3-yl]-N,N-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 124975578
7-(1-benzylpiperidin-3-yl)-2-methyl-3-(3-methyl-4-pyridinyl)pyrazolo[1,5-a]pyrimidine
CID 166871452
N-[[7-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-methylpyrazolo[1,5-a]pyrimidin-3-yl]methyl]-N-methyl-1-phenylmethanamine
CID 166871454
N-[[7-(1-benzylpiperidin-3-yl)-2-methylpyrazolo[1,5-a]pyrimidin-3-yl]methyl]-1-[(2R,6S)-2,6-dimethyloxan-4-yl]methanamine
CID 166871346
5-[(3S)-1-benzylpiperidin-3-yl]-2-methylpyrazolo[1,5-a]pyrimidin-7-amine
CID 51584804
5-[(3S)-1-(pyridin-4-ylmethyl)piperidin-3-yl]imidazo[1,2-a]pyrimidine
CID 95828115
2-(2-fluorophenyl)-1-[3-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]ethanone
CID 110214220

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).