[2-methyl-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]boronic acid

C12H15BN2O3 — CID 83140753

IUPAC[2-methyl-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]boronic acid
SMILESCc1cc(OCc2cnn(C)c2)ccc1B(O)O
InChIInChI=1S/C12H15BN2O3/c1-9-5-11(3-4-12(9)13(16)17)18-8-10-6-14-15(2)7-10/h3-7,16-17H,8H2,1-2H3
InChIKeyVCNZMYBKKHEYNP-UHFFFAOYSA-N
MW246.08 g/mol
LogP-0.01
Rot. Bonds4

About [2-methyl-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]boronic acid

[2-methyl-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]boronic acid (PubChem CID 83140753) has the molecular formula C12H15BN2O3 and a molecular weight of 246.08 g/mol. Its IUPAC name is [2-methyl-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]boronic acid.

Molecular Properties

Compound Name[2-methyl-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]boronic acid
PubChem CID83140753
Molecular FormulaC12H15BN2O3
Molecular Weight246.08 g/mol
Exact Mass246.12
IUPAC Name[2-methyl-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]boronic acid
SMILESCc1cc(OCc2cnn(C)c2)ccc1B(O)O
InChIInChI=1S/C12H15BN2O3/c1-9-5-11(3-4-12(9)13(16)17)18-8-10-6-14-15(2)7-10/h3-7,16-17H,8H2,1-2H3
InChIKeyVCNZMYBKKHEYNP-UHFFFAOYSA-N
XLogP-0.01
TPSA67.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.08
LogP ≤ 5-0.01
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

2-methyl-4-[(1-methylpyrazol-4-yl)methoxy]aniline
CID 62125617
trifluoro-[2-methyl-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]boranuide
CID 83140922
[4-[(4-ethylphenyl)methoxy]-2-methylphenyl]boronic acid
CID 83140673
2-fluoro-4-[(1-methylpyrazol-4-yl)methoxy]benzoic acid
CID 107675415
4-[(4-chloro-3-fluorophenoxy)methyl]-1-methylpyrazole
CID 82704701
4-[(3-bromophenoxy)methyl]-1-methylpyrazole
CID 28782443
[4-[(3-fluorophenyl)methoxy]-2-methylphenyl]boronic acid
CID 83139837
1-[2-fluoro-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]ethanone
CID 113232754
(1-methylpyrazol-4-yl)methyl 3-(3,4-dimethylphenoxy)propanoate
CID 78850726
2-methyl-4-[2-(1-methylpyrazol-4-yl)ethoxy]benzoic acid
CID 107671163
2-chloro-4-[(1-methylpyrazol-4-yl)methoxy]benzenecarbothioamide
CID 102724273
[3,5-dimethyl-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]methanol
CID 28933161

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]boronic acid?
The IUPAC name of [2-methyl-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]boronic acid (CID 83140753) is [2-methyl-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]boronic acid.
What is the SMILES notation for [2-methyl-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]boronic acid?
The canonical SMILES for [2-methyl-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]boronic acid is Cc1cc(OCc2cnn(C)c2)ccc1B(O)O.
What is the InChIKey of [2-methyl-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]boronic acid?
The InChIKey is VCNZMYBKKHEYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BN2O3/c1-9-5-11(3-4-12(9)13(16)17)18-8-10-6-14-15(2)7-10/h3-7,16-17H,8H2,1-2H3.
What are the key properties of [2-methyl-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]boronic acid?
[2-methyl-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]boronic acid has a molecular weight of 246.08 g/mol, XLogP of -0.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]boronic acid is sourced from PubChem (CID 83140753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).