(1-methylpyrazol-4-yl)boronic acid;hydrochloride

C4H8BClN2O2 — CID 45158882

IUPAC(1-methylpyrazol-4-yl)boronic acid;hydrochloride
SMILESCl.Cn1cc(B(O)O)cn1
InChIInChI=1S/C4H7BN2O2.ClH/c1-7-3-4(2-6-7)5(8)9;/h2-3,8-9H,1H3;1H
InChIKeyYFPLZINTZVVVJM-UHFFFAOYSA-N
MW162.39 g/mol
LogP-1.48
Rot. Bonds1

About (1-methylpyrazol-4-yl)boronic acid;hydrochloride

(1-methylpyrazol-4-yl)boronic acid;hydrochloride (PubChem CID 45158882) has the molecular formula C4H8BClN2O2 and a molecular weight of 162.39 g/mol. Its IUPAC name is (1-methylpyrazol-4-yl)boronic acid;hydrochloride.

Molecular Properties

Compound Name(1-methylpyrazol-4-yl)boronic acid;hydrochloride
PubChem CID45158882
Molecular FormulaC4H8BClN2O2
Molecular Weight162.39 g/mol
Exact Mass162.04
IUPAC Name(1-methylpyrazol-4-yl)boronic acid;hydrochloride
SMILESCl.Cn1cc(B(O)O)cn1
InChIInChI=1S/C4H7BN2O2.ClH/c1-7-3-4(2-6-7)5(8)9;/h2-3,8-9H,1H3;1H
InChIKeyYFPLZINTZVVVJM-UHFFFAOYSA-N
XLogP-1.48
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.39
LogP ≤ 5-1.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (1-methylpyrazol-4-yl)boronic acid;hydrochloride?
The IUPAC name of (1-methylpyrazol-4-yl)boronic acid;hydrochloride (CID 45158882) is (1-methylpyrazol-4-yl)boronic acid;hydrochloride.
What is the SMILES notation for (1-methylpyrazol-4-yl)boronic acid;hydrochloride?
The canonical SMILES for (1-methylpyrazol-4-yl)boronic acid;hydrochloride is Cl.Cn1cc(B(O)O)cn1.
What is the InChIKey of (1-methylpyrazol-4-yl)boronic acid;hydrochloride?
The InChIKey is YFPLZINTZVVVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7BN2O2.ClH/c1-7-3-4(2-6-7)5(8)9;/h2-3,8-9H,1H3;1H.
What are the key properties of (1-methylpyrazol-4-yl)boronic acid;hydrochloride?
(1-methylpyrazol-4-yl)boronic acid;hydrochloride has a molecular weight of 162.39 g/mol, XLogP of -1.48, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpyrazol-4-yl)boronic acid;hydrochloride is sourced from PubChem (CID 45158882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).