[3-methyl-4-[(1-methylpyrazol-3-yl)methoxy]phenyl]boronic acid

C12H15BN2O3 — CID 82870264

IUPAC[3-methyl-4-[(1-methylpyrazol-3-yl)methoxy]phenyl]boronic acid
SMILESCc1cc(B(O)O)ccc1OCc1ccn(C)n1
InChIInChI=1S/C12H15BN2O3/c1-9-7-10(13(16)17)3-4-12(9)18-8-11-5-6-15(2)14-11/h3-7,16-17H,8H2,1-2H3
InChIKeyOAUDWMHJXGITJZ-UHFFFAOYSA-N
MW246.08 g/mol
LogP-0.01
Rot. Bonds4

About [3-methyl-4-[(1-methylpyrazol-3-yl)methoxy]phenyl]boronic acid

[3-methyl-4-[(1-methylpyrazol-3-yl)methoxy]phenyl]boronic acid (PubChem CID 82870264) has the molecular formula C12H15BN2O3 and a molecular weight of 246.08 g/mol. Its IUPAC name is [3-methyl-4-[(1-methylpyrazol-3-yl)methoxy]phenyl]boronic acid.

Molecular Properties

Compound Name[3-methyl-4-[(1-methylpyrazol-3-yl)methoxy]phenyl]boronic acid
PubChem CID82870264
Molecular FormulaC12H15BN2O3
Molecular Weight246.08 g/mol
Exact Mass246.12
IUPAC Name[3-methyl-4-[(1-methylpyrazol-3-yl)methoxy]phenyl]boronic acid
SMILESCc1cc(B(O)O)ccc1OCc1ccn(C)n1
InChIInChI=1S/C12H15BN2O3/c1-9-7-10(13(16)17)3-4-12(9)18-8-11-5-6-15(2)14-11/h3-7,16-17H,8H2,1-2H3
InChIKeyOAUDWMHJXGITJZ-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

[4-fluoro-3-[(1-methylpyrazol-3-yl)methoxy]phenyl]boronic acid
CID 114674723
(1R)-1-[3-methyl-4-[(1-methylpyrazol-3-yl)methoxy]phenyl]ethanol
CID 113387010
3-methyl-4-[(1-methylpyrazol-3-yl)methoxy]benzenesulfonyl chloride
CID 82866185
[5-fluoro-2-[(1-methylpyrazol-3-yl)methoxy]phenyl]boronic acid
CID 82870154
[3-methyl-4-[(6-methyl-2-pyridinyl)methoxy]phenyl]boronic acid
CID 79260598
[4-(3-imidazol-1-ylpropoxy)-3-methylphenyl]boronic acid
CID 63216731
[3-methyl-4-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]boronic acid
CID 63216862
[4-fluoro-3-[(1-propan-2-ylpyrazol-3-yl)methoxy]phenyl]boronic acid
CID 114674718
1-[5-bromo-2-[(1-methylpyrazol-3-yl)methoxy]phenyl]ethanol
CID 82866339
3-fluoro-4-[(1-methylpyrazol-3-yl)methoxy]benzenesulfonyl chloride
CID 82865967
2-methyl-N-[[5-methyl-2-[(1-methylpyrazol-3-yl)methoxy]phenyl]methyl]propan-2-amine
CID 82867095
3-methyl-2-[(1-methylpyrazol-3-yl)methoxy]aniline
CID 82865663

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-[(1-methylpyrazol-3-yl)methoxy]phenyl]boronic acid?
The IUPAC name of [3-methyl-4-[(1-methylpyrazol-3-yl)methoxy]phenyl]boronic acid (CID 82870264) is [3-methyl-4-[(1-methylpyrazol-3-yl)methoxy]phenyl]boronic acid.
What is the SMILES notation for [3-methyl-4-[(1-methylpyrazol-3-yl)methoxy]phenyl]boronic acid?
The canonical SMILES for [3-methyl-4-[(1-methylpyrazol-3-yl)methoxy]phenyl]boronic acid is Cc1cc(B(O)O)ccc1OCc1ccn(C)n1.
What is the InChIKey of [3-methyl-4-[(1-methylpyrazol-3-yl)methoxy]phenyl]boronic acid?
The InChIKey is OAUDWMHJXGITJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BN2O3/c1-9-7-10(13(16)17)3-4-12(9)18-8-11-5-6-15(2)14-11/h3-7,16-17H,8H2,1-2H3.
What are the key properties of [3-methyl-4-[(1-methylpyrazol-3-yl)methoxy]phenyl]boronic acid?
[3-methyl-4-[(1-methylpyrazol-3-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 [3-methyl-4-[(1-methylpyrazol-3-yl)methoxy]phenyl]boronic acid is sourced from PubChem (CID 82870264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).