1H-pyrazol-4-ylboronic acid;hydrochloride

C3H6BClN2O2 — CID 53216435

IUPAC1H-pyrazol-4-ylboronic acid;hydrochloride
SMILESCl.OB(O)c1cn[nH]c1
InChIInChI=1S/C3H5BN2O2.ClH/c7-4(8)3-1-5-6-2-3;/h1-2,7-8H,(H,5,6);1H
InChIKeyCRKPOXLJKQYRQE-UHFFFAOYSA-N
MW148.36 g/mol
LogP-1.49
Rot. Bonds1

About 1H-pyrazol-4-ylboronic acid;hydrochloride

1H-pyrazol-4-ylboronic acid;hydrochloride (PubChem CID 53216435) has the molecular formula C3H6BClN2O2 and a molecular weight of 148.36 g/mol. Its IUPAC name is 1H-pyrazol-4-ylboronic acid;hydrochloride.

Molecular Properties

Compound Name1H-pyrazol-4-ylboronic acid;hydrochloride
PubChem CID53216435
Molecular FormulaC3H6BClN2O2
Molecular Weight148.36 g/mol
Exact Mass148.02
IUPAC Name1H-pyrazol-4-ylboronic acid;hydrochloride
SMILESCl.OB(O)c1cn[nH]c1
InChIInChI=1S/C3H5BN2O2.ClH/c7-4(8)3-1-5-6-2-3;/h1-2,7-8H,(H,5,6);1H
InChIKeyCRKPOXLJKQYRQE-UHFFFAOYSA-N
XLogP-1.49
TPSA69.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.36
LogP ≤ 5-1.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 1H-pyrazol-4-ylboronic acid;hydrochloride?
The IUPAC name of 1H-pyrazol-4-ylboronic acid;hydrochloride (CID 53216435) is 1H-pyrazol-4-ylboronic acid;hydrochloride.
What is the SMILES notation for 1H-pyrazol-4-ylboronic acid;hydrochloride?
The canonical SMILES for 1H-pyrazol-4-ylboronic acid;hydrochloride is Cl.OB(O)c1cn[nH]c1.
What is the InChIKey of 1H-pyrazol-4-ylboronic acid;hydrochloride?
The InChIKey is CRKPOXLJKQYRQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5BN2O2.ClH/c7-4(8)3-1-5-6-2-3;/h1-2,7-8H,(H,5,6);1H.
What are the key properties of 1H-pyrazol-4-ylboronic acid;hydrochloride?
1H-pyrazol-4-ylboronic acid;hydrochloride has a molecular weight of 148.36 g/mol, XLogP of -1.49, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrazol-4-ylboronic acid;hydrochloride is sourced from PubChem (CID 53216435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).