(1-ethylpyrazol-4-yl)boronic acid

C5H9BN2O2 — CID 11446376

IUPAC(1-ethylpyrazol-4-yl)boronic acid
SMILESCCn1cc(B(O)O)cn1
InChIInChI=1S/C5H9BN2O2/c1-2-8-4-5(3-7-8)6(9)10/h3-4,9-10H,2H2,1H3
InChIKeyIIBSDEGSGLVNOY-UHFFFAOYSA-N
MW139.95 g/mol
LogP-1.42
Rot. Bonds2

About (1-ethylpyrazol-4-yl)boronic acid

(1-ethylpyrazol-4-yl)boronic acid (PubChem CID 11446376) has the molecular formula C5H9BN2O2 and a molecular weight of 139.95 g/mol. Its IUPAC name is (1-ethylpyrazol-4-yl)boronic acid.

Molecular Properties

Compound Name(1-ethylpyrazol-4-yl)boronic acid
PubChem CID11446376
Molecular FormulaC5H9BN2O2
Molecular Weight139.95 g/mol
Exact Mass140.08
IUPAC Name(1-ethylpyrazol-4-yl)boronic acid
SMILESCCn1cc(B(O)O)cn1
InChIInChI=1S/C5H9BN2O2/c1-2-8-4-5(3-7-8)6(9)10/h3-4,9-10H,2H2,1H3
InChIKeyIIBSDEGSGLVNOY-UHFFFAOYSA-N
XLogP-1.42
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.95
LogP ≤ 5-1.42
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-ethylpyrazol-4-yl)boronic acid?
The IUPAC name of (1-ethylpyrazol-4-yl)boronic acid (CID 11446376) is (1-ethylpyrazol-4-yl)boronic acid.
What is the SMILES notation for (1-ethylpyrazol-4-yl)boronic acid?
The canonical SMILES for (1-ethylpyrazol-4-yl)boronic acid is CCn1cc(B(O)O)cn1.
What is the InChIKey of (1-ethylpyrazol-4-yl)boronic acid?
The InChIKey is IIBSDEGSGLVNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9BN2O2/c1-2-8-4-5(3-7-8)6(9)10/h3-4,9-10H,2H2,1H3.
What are the key properties of (1-ethylpyrazol-4-yl)boronic acid?
(1-ethylpyrazol-4-yl)boronic acid has a molecular weight of 139.95 g/mol, XLogP of -1.42, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylpyrazol-4-yl)boronic acid is sourced from PubChem (CID 11446376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).