(7-chloro-5-ethylpyrazolo[1,5-a]pyrimidin-3-yl)boronic acid

C8H9BClN3O2 — CID 167732764

IUPAC(7-chloro-5-ethylpyrazolo[1,5-a]pyrimidin-3-yl)boronic acid
SMILESCCc1cc(Cl)n2ncc(B(O)O)c2n1
InChIInChI=1S/C8H9BClN3O2/c1-2-5-3-7(10)13-8(12-5)6(4-11-13)9(14)15/h3-4,14-15H,2H2,1H3
InChIKeyIOBLQPDBJCXCQC-UHFFFAOYSA-N
MW225.44 g/mol
LogP-0.38
Rot. Bonds2

About (7-chloro-5-ethylpyrazolo[1,5-a]pyrimidin-3-yl)boronic acid

(7-chloro-5-ethylpyrazolo[1,5-a]pyrimidin-3-yl)boronic acid (PubChem CID 167732764) has the molecular formula C8H9BClN3O2 and a molecular weight of 225.44 g/mol. Its IUPAC name is (7-chloro-5-ethylpyrazolo[1,5-a]pyrimidin-3-yl)boronic acid.

Molecular Properties

Compound Name(7-chloro-5-ethylpyrazolo[1,5-a]pyrimidin-3-yl)boronic acid
PubChem CID167732764
Molecular FormulaC8H9BClN3O2
Molecular Weight225.44 g/mol
Exact Mass225.05
IUPAC Name(7-chloro-5-ethylpyrazolo[1,5-a]pyrimidin-3-yl)boronic acid
SMILESCCc1cc(Cl)n2ncc(B(O)O)c2n1
InChIInChI=1S/C8H9BClN3O2/c1-2-5-3-7(10)13-8(12-5)6(4-11-13)9(14)15/h3-4,14-15H,2H2,1H3
InChIKeyIOBLQPDBJCXCQC-UHFFFAOYSA-N
XLogP-0.38
TPSA70.65 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 ≤ 5-0.38
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 (7-chloro-5-ethylpyrazolo[1,5-a]pyrimidin-3-yl)boronic acid?
The IUPAC name of (7-chloro-5-ethylpyrazolo[1,5-a]pyrimidin-3-yl)boronic acid (CID 167732764) is (7-chloro-5-ethylpyrazolo[1,5-a]pyrimidin-3-yl)boronic acid.
What is the SMILES notation for (7-chloro-5-ethylpyrazolo[1,5-a]pyrimidin-3-yl)boronic acid?
The canonical SMILES for (7-chloro-5-ethylpyrazolo[1,5-a]pyrimidin-3-yl)boronic acid is CCc1cc(Cl)n2ncc(B(O)O)c2n1.
What is the InChIKey of (7-chloro-5-ethylpyrazolo[1,5-a]pyrimidin-3-yl)boronic acid?
The InChIKey is IOBLQPDBJCXCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BClN3O2/c1-2-5-3-7(10)13-8(12-5)6(4-11-13)9(14)15/h3-4,14-15H,2H2,1H3.
What are the key properties of (7-chloro-5-ethylpyrazolo[1,5-a]pyrimidin-3-yl)boronic acid?
(7-chloro-5-ethylpyrazolo[1,5-a]pyrimidin-3-yl)boronic acid has a molecular weight of 225.44 g/mol, XLogP of -0.38, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-5-ethylpyrazolo[1,5-a]pyrimidin-3-yl)boronic acid is sourced from PubChem (CID 167732764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).