[1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]boronic acid

C11H13BN2O3 — CID 175477435

IUPAC[1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]boronic acid
SMILESCOc1ccc(Cn2ccc(B(O)O)n2)cc1
InChIInChI=1S/C11H13BN2O3/c1-17-10-4-2-9(3-5-10)8-14-7-6-11(13-14)12(15)16/h2-7,15-16H,8H2,1H3
InChIKeyJHXJAQDZEMYDPR-UHFFFAOYSA-N
MW232.05 g/mol
LogP-0.38
Rot. Bonds4

About [1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]boronic acid

[1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]boronic acid (PubChem CID 175477435) has the molecular formula C11H13BN2O3 and a molecular weight of 232.05 g/mol. Its IUPAC name is [1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]boronic acid.

Molecular Properties

Compound Name[1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]boronic acid
PubChem CID175477435
Molecular FormulaC11H13BN2O3
Molecular Weight232.05 g/mol
Exact Mass232.10
IUPAC Name[1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]boronic acid
SMILESCOc1ccc(Cn2ccc(B(O)O)n2)cc1
InChIInChI=1S/C11H13BN2O3/c1-17-10-4-2-9(3-5-10)8-14-7-6-11(13-14)12(15)16/h2-7,15-16H,8H2,1H3
InChIKeyJHXJAQDZEMYDPR-UHFFFAOYSA-N
XLogP-0.38
TPSA67.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.05
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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Related Compounds

3-iodo-1-[(4-methoxyphenyl)methyl]pyrazole
CID 122574019
1-[(4-methoxyphenyl)methyl]-3-thiophen-2-ylpyrazole
CID 70375481
1-[(4-methoxyphenyl)methyl]-N-phenylpyrazole-3-carboxamide
CID 154079523
CID 175373939
CID 175373939
3-amino-1-[(4-methoxyphenyl)methyl]pyrazole-4-carbaldehyde
CID 138111408
1-[1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-N,N-dimethylpiperidin-4-amine
CID 141188332
[3-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methanol
CID 174330913
1-[(4-methoxyphenyl)methyl]-1,2,4-triazole-3-carbothioamide
CID 62949986
2-[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]-4,4,5,5-tetramethyl-1,3,2-dioxazolidine
CID 155337172
1-(1-benzylpyrazol-3-yl)-3-(4-methoxyphenyl)urea
CID 17266369
3-bromo-4-fluoro-1-[(4-methoxyphenyl)methyl]pyrazole
CID 118618664
lithium 1-[(4-methoxyphenyl)methyl]-4H-pyrazol-4-ide
CID 23691147

Frequently Asked Questions

What is the IUPAC name of [1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]boronic acid?
The IUPAC name of [1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]boronic acid (CID 175477435) is [1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]boronic acid.
What is the SMILES notation for [1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]boronic acid?
The canonical SMILES for [1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]boronic acid is COc1ccc(Cn2ccc(B(O)O)n2)cc1.
What is the InChIKey of [1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]boronic acid?
The InChIKey is JHXJAQDZEMYDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BN2O3/c1-17-10-4-2-9(3-5-10)8-14-7-6-11(13-14)12(15)16/h2-7,15-16H,8H2,1H3.
What are the key properties of [1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]boronic acid?
[1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]boronic acid has a molecular weight of 232.05 g/mol, XLogP of -0.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]boronic acid is sourced from PubChem (CID 175477435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).