[1-(5,6,7,8-tetrahydroquinolin-8-yl)pyrazol-4-yl]boronic acid

C12H14BN3O2 — CID 155713851

IUPAC[1-(5,6,7,8-tetrahydroquinolin-8-yl)pyrazol-4-yl]boronic acid
SMILESOB(O)c1cnn(C2CCCc3cccnc32)c1
InChIInChI=1S/C12H14BN3O2/c17-13(18)10-7-15-16(8-10)11-5-1-3-9-4-2-6-14-12(9)11/h2,4,6-8,11,17-18H,1,3,5H2
InChIKeyWQZCOZYDQXRPHX-UHFFFAOYSA-N
MW243.08 g/mol
LogP-0.12
Rot. Bonds2

About [1-(5,6,7,8-tetrahydroquinolin-8-yl)pyrazol-4-yl]boronic acid

[1-(5,6,7,8-tetrahydroquinolin-8-yl)pyrazol-4-yl]boronic acid (PubChem CID 155713851) has the molecular formula C12H14BN3O2 and a molecular weight of 243.08 g/mol. Its IUPAC name is [1-(5,6,7,8-tetrahydroquinolin-8-yl)pyrazol-4-yl]boronic acid.

Molecular Properties

Compound Name[1-(5,6,7,8-tetrahydroquinolin-8-yl)pyrazol-4-yl]boronic acid
PubChem CID155713851
Molecular FormulaC12H14BN3O2
Molecular Weight243.08 g/mol
Exact Mass243.12
IUPAC Name[1-(5,6,7,8-tetrahydroquinolin-8-yl)pyrazol-4-yl]boronic acid
SMILESOB(O)c1cnn(C2CCCc3cccnc32)c1
InChIInChI=1S/C12H14BN3O2/c17-13(18)10-7-15-16(8-10)11-5-1-3-9-4-2-6-14-12(9)11/h2,4,6-8,11,17-18H,1,3,5H2
InChIKeyWQZCOZYDQXRPHX-UHFFFAOYSA-N
XLogP-0.12
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.08
LogP ≤ 5-0.12
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 [1-(5,6,7,8-tetrahydroquinolin-8-yl)pyrazol-4-yl]boronic acid?
The IUPAC name of [1-(5,6,7,8-tetrahydroquinolin-8-yl)pyrazol-4-yl]boronic acid (CID 155713851) is [1-(5,6,7,8-tetrahydroquinolin-8-yl)pyrazol-4-yl]boronic acid.
What is the SMILES notation for [1-(5,6,7,8-tetrahydroquinolin-8-yl)pyrazol-4-yl]boronic acid?
The canonical SMILES for [1-(5,6,7,8-tetrahydroquinolin-8-yl)pyrazol-4-yl]boronic acid is OB(O)c1cnn(C2CCCc3cccnc32)c1.
What is the InChIKey of [1-(5,6,7,8-tetrahydroquinolin-8-yl)pyrazol-4-yl]boronic acid?
The InChIKey is WQZCOZYDQXRPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BN3O2/c17-13(18)10-7-15-16(8-10)11-5-1-3-9-4-2-6-14-12(9)11/h2,4,6-8,11,17-18H,1,3,5H2.
What are the key properties of [1-(5,6,7,8-tetrahydroquinolin-8-yl)pyrazol-4-yl]boronic acid?
[1-(5,6,7,8-tetrahydroquinolin-8-yl)pyrazol-4-yl]boronic acid has a molecular weight of 243.08 g/mol, XLogP of -0.12, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5,6,7,8-tetrahydroquinolin-8-yl)pyrazol-4-yl]boronic acid is sourced from PubChem (CID 155713851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).