[1-(6-chloropyrimidin-4-yl)pyrazol-4-yl]boronic acid

C7H6BClN4O2 — CID 46738749

IUPAC[1-(6-chloropyrimidin-4-yl)pyrazol-4-yl]boronic acid
SMILESOB(O)c1cnn(-c2cc(Cl)ncn2)c1
InChIInChI=1S/C7H6BClN4O2/c9-6-1-7(11-4-10-6)13-3-5(2-12-13)8(14)15/h1-4,14-15H
InChIKeyFINXKFQNFLSJBL-UHFFFAOYSA-N
MW224.42 g/mol
LogP-1.00
Rot. Bonds2

About [1-(6-chloropyrimidin-4-yl)pyrazol-4-yl]boronic acid

[1-(6-chloropyrimidin-4-yl)pyrazol-4-yl]boronic acid (PubChem CID 46738749) has the molecular formula C7H6BClN4O2 and a molecular weight of 224.42 g/mol. Its IUPAC name is [1-(6-chloropyrimidin-4-yl)pyrazol-4-yl]boronic acid.

Molecular Properties

Compound Name[1-(6-chloropyrimidin-4-yl)pyrazol-4-yl]boronic acid
PubChem CID46738749
Molecular FormulaC7H6BClN4O2
Molecular Weight224.42 g/mol
Exact Mass224.03
IUPAC Name[1-(6-chloropyrimidin-4-yl)pyrazol-4-yl]boronic acid
SMILESOB(O)c1cnn(-c2cc(Cl)ncn2)c1
InChIInChI=1S/C7H6BClN4O2/c9-6-1-7(11-4-10-6)13-3-5(2-12-13)8(14)15/h1-4,14-15H
InChIKeyFINXKFQNFLSJBL-UHFFFAOYSA-N
XLogP-1.00
TPSA84.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.42
LogP ≤ 5-1.00
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 [1-(6-chloropyrimidin-4-yl)pyrazol-4-yl]boronic acid?
The IUPAC name of [1-(6-chloropyrimidin-4-yl)pyrazol-4-yl]boronic acid (CID 46738749) is [1-(6-chloropyrimidin-4-yl)pyrazol-4-yl]boronic acid.
What is the SMILES notation for [1-(6-chloropyrimidin-4-yl)pyrazol-4-yl]boronic acid?
The canonical SMILES for [1-(6-chloropyrimidin-4-yl)pyrazol-4-yl]boronic acid is OB(O)c1cnn(-c2cc(Cl)ncn2)c1.
What is the InChIKey of [1-(6-chloropyrimidin-4-yl)pyrazol-4-yl]boronic acid?
The InChIKey is FINXKFQNFLSJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BClN4O2/c9-6-1-7(11-4-10-6)13-3-5(2-12-13)8(14)15/h1-4,14-15H.
What are the key properties of [1-(6-chloropyrimidin-4-yl)pyrazol-4-yl]boronic acid?
[1-(6-chloropyrimidin-4-yl)pyrazol-4-yl]boronic acid has a molecular weight of 224.42 g/mol, XLogP of -1.00, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6-chloropyrimidin-4-yl)pyrazol-4-yl]boronic acid is sourced from PubChem (CID 46738749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).