[3-(1-ethylpyrazol-4-yl)phenyl]boronic acid

C11H13BN2O2 — CID 130141673

IUPAC[3-(1-ethylpyrazol-4-yl)phenyl]boronic acid
SMILESCCn1cc(-c2cccc(B(O)O)c2)cn1
InChIInChI=1S/C11H13BN2O2/c1-2-14-8-10(7-13-14)9-4-3-5-11(6-9)12(15)16/h3-8,15-16H,2H2,1H3
InChIKeyNDIUKLUWSQGXMO-UHFFFAOYSA-N
MW216.05 g/mol
LogP0.25
Rot. Bonds3

About [3-(1-ethylpyrazol-4-yl)phenyl]boronic acid

[3-(1-ethylpyrazol-4-yl)phenyl]boronic acid (PubChem CID 130141673) has the molecular formula C11H13BN2O2 and a molecular weight of 216.05 g/mol. Its IUPAC name is [3-(1-ethylpyrazol-4-yl)phenyl]boronic acid.

Molecular Properties

Compound Name[3-(1-ethylpyrazol-4-yl)phenyl]boronic acid
PubChem CID130141673
Molecular FormulaC11H13BN2O2
Molecular Weight216.05 g/mol
Exact Mass216.11
IUPAC Name[3-(1-ethylpyrazol-4-yl)phenyl]boronic acid
SMILESCCn1cc(-c2cccc(B(O)O)c2)cn1
InChIInChI=1S/C11H13BN2O2/c1-2-14-8-10(7-13-14)9-4-3-5-11(6-9)12(15)16/h3-8,15-16H,2H2,1H3
InChIKeyNDIUKLUWSQGXMO-UHFFFAOYSA-N
XLogP0.25
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.05
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

[3-(1-methylpyrazol-4-yl)phenyl]boronic acid
CID 130118340
2-[3-(1-ethylpyrazol-4-yl)phenyl]ethanol
CID 166638798
4-(1-ethylpyrazol-4-yl)-2,6-dimethylpyridine
CID 121279540
[4-[(4-phenylpyrazol-1-yl)methyl]phenyl]boronic acid
CID 62770459
[3-(4-phenylphenyl)phenyl]boronic acid
CID 71235180
4-(1-ethylpyrazol-4-yl)-2-N-oxidobenzene-1,2-diamine
CID 140961395
2-[4-(3-methylsulfonylphenyl)pyrazol-1-yl]ethanol
CID 172649274
4-(4-tert-butylphenyl)-1-ethylpyrazole
CID 126653145
[4-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]boronic acid
CID 125497935
(2-ethylindazol-5-yl)boronic acid
CID 75485761
5-(1-ethylpyrazol-4-yl)-1H-indole-2-carboxylic acid
CID 175663738
N-methylsulfanyl-3-(1-propylpyrazol-4-yl)aniline
CID 154687703

Frequently Asked Questions

What is the IUPAC name of [3-(1-ethylpyrazol-4-yl)phenyl]boronic acid?
The IUPAC name of [3-(1-ethylpyrazol-4-yl)phenyl]boronic acid (CID 130141673) is [3-(1-ethylpyrazol-4-yl)phenyl]boronic acid.
What is the SMILES notation for [3-(1-ethylpyrazol-4-yl)phenyl]boronic acid?
The canonical SMILES for [3-(1-ethylpyrazol-4-yl)phenyl]boronic acid is CCn1cc(-c2cccc(B(O)O)c2)cn1.
What is the InChIKey of [3-(1-ethylpyrazol-4-yl)phenyl]boronic acid?
The InChIKey is NDIUKLUWSQGXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BN2O2/c1-2-14-8-10(7-13-14)9-4-3-5-11(6-9)12(15)16/h3-8,15-16H,2H2,1H3.
What are the key properties of [3-(1-ethylpyrazol-4-yl)phenyl]boronic acid?
[3-(1-ethylpyrazol-4-yl)phenyl]boronic acid has a molecular weight of 216.05 g/mol, XLogP of 0.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-ethylpyrazol-4-yl)phenyl]boronic acid is sourced from PubChem (CID 130141673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).