(5-pyrazol-1-yl-3-pyridinyl)boronic acid;hydrochloride

C8H9BClN3O2 — CID 112756561

IUPAC(5-pyrazol-1-yl-3-pyridinyl)boronic acid;hydrochloride
SMILESCl.OB(O)c1cncc(-n2cccn2)c1
InChIInChI=1S/C8H8BN3O2.ClH/c13-9(14)7-4-8(6-10-5-7)12-3-1-2-11-12;/h1-6,13-14H;1H
InChIKeyPECAMOJUZCLYMA-UHFFFAOYSA-N
MW225.44 g/mol
LogP-0.63
Rot. Bonds2

About (5-pyrazol-1-yl-3-pyridinyl)boronic acid;hydrochloride

(5-pyrazol-1-yl-3-pyridinyl)boronic acid;hydrochloride (PubChem CID 112756561) has the molecular formula C8H9BClN3O2 and a molecular weight of 225.44 g/mol. Its IUPAC name is (5-pyrazol-1-yl-3-pyridinyl)boronic acid;hydrochloride.

Molecular Properties

Compound Name(5-pyrazol-1-yl-3-pyridinyl)boronic acid;hydrochloride
PubChem CID112756561
Molecular FormulaC8H9BClN3O2
Molecular Weight225.44 g/mol
Exact Mass225.05
IUPAC Name(5-pyrazol-1-yl-3-pyridinyl)boronic acid;hydrochloride
SMILESCl.OB(O)c1cncc(-n2cccn2)c1
InChIInChI=1S/C8H8BN3O2.ClH/c13-9(14)7-4-8(6-10-5-7)12-3-1-2-11-12;/h1-6,13-14H;1H
InChIKeyPECAMOJUZCLYMA-UHFFFAOYSA-N
XLogP-0.63
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.44
LogP ≤ 5-0.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (5-pyrazol-1-yl-3-pyridinyl)boronic acid;hydrochloride?
The IUPAC name of (5-pyrazol-1-yl-3-pyridinyl)boronic acid;hydrochloride (CID 112756561) is (5-pyrazol-1-yl-3-pyridinyl)boronic acid;hydrochloride.
What is the SMILES notation for (5-pyrazol-1-yl-3-pyridinyl)boronic acid;hydrochloride?
The canonical SMILES for (5-pyrazol-1-yl-3-pyridinyl)boronic acid;hydrochloride is Cl.OB(O)c1cncc(-n2cccn2)c1.
What is the InChIKey of (5-pyrazol-1-yl-3-pyridinyl)boronic acid;hydrochloride?
The InChIKey is PECAMOJUZCLYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BN3O2.ClH/c13-9(14)7-4-8(6-10-5-7)12-3-1-2-11-12;/h1-6,13-14H;1H.
What are the key properties of (5-pyrazol-1-yl-3-pyridinyl)boronic acid;hydrochloride?
(5-pyrazol-1-yl-3-pyridinyl)boronic acid;hydrochloride has a molecular weight of 225.44 g/mol, XLogP of -0.63, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-pyrazol-1-yl-3-pyridinyl)boronic acid;hydrochloride is sourced from PubChem (CID 112756561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).