[4-[(3,4,5-trimethylpyrazol-1-yl)methyl]phenyl]boronic acid

C13H17BN2O2 — CID 54970589

IUPAC[4-[(3,4,5-trimethylpyrazol-1-yl)methyl]phenyl]boronic acid
SMILESCc1nn(Cc2ccc(B(O)O)cc2)c(C)c1C
InChIInChI=1S/C13H17BN2O2/c1-9-10(2)15-16(11(9)3)8-12-4-6-13(7-5-12)14(17)18/h4-7,17-18H,8H2,1-3H3
InChIKeyAQHOHVFJLSRWHT-UHFFFAOYSA-N
MW244.10 g/mol
LogP0.54
Rot. Bonds3

About [4-[(3,4,5-trimethylpyrazol-1-yl)methyl]phenyl]boronic acid

[4-[(3,4,5-trimethylpyrazol-1-yl)methyl]phenyl]boronic acid (PubChem CID 54970589) has the molecular formula C13H17BN2O2 and a molecular weight of 244.10 g/mol. Its IUPAC name is [4-[(3,4,5-trimethylpyrazol-1-yl)methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[(3,4,5-trimethylpyrazol-1-yl)methyl]phenyl]boronic acid
PubChem CID54970589
Molecular FormulaC13H17BN2O2
Molecular Weight244.10 g/mol
Exact Mass244.14
IUPAC Name[4-[(3,4,5-trimethylpyrazol-1-yl)methyl]phenyl]boronic acid
SMILESCc1nn(Cc2ccc(B(O)O)cc2)c(C)c1C
InChIInChI=1S/C13H17BN2O2/c1-9-10(2)15-16(11(9)3)8-12-4-6-13(7-5-12)14(17)18/h4-7,17-18H,8H2,1-3H3
InChIKeyAQHOHVFJLSRWHT-UHFFFAOYSA-N
XLogP0.54
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.10
LogP ≤ 50.54
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 [4-[(3,4,5-trimethylpyrazol-1-yl)methyl]phenyl]boronic acid?
The IUPAC name of [4-[(3,4,5-trimethylpyrazol-1-yl)methyl]phenyl]boronic acid (CID 54970589) is [4-[(3,4,5-trimethylpyrazol-1-yl)methyl]phenyl]boronic acid.
What is the SMILES notation for [4-[(3,4,5-trimethylpyrazol-1-yl)methyl]phenyl]boronic acid?
The canonical SMILES for [4-[(3,4,5-trimethylpyrazol-1-yl)methyl]phenyl]boronic acid is Cc1nn(Cc2ccc(B(O)O)cc2)c(C)c1C.
What is the InChIKey of [4-[(3,4,5-trimethylpyrazol-1-yl)methyl]phenyl]boronic acid?
The InChIKey is AQHOHVFJLSRWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BN2O2/c1-9-10(2)15-16(11(9)3)8-12-4-6-13(7-5-12)14(17)18/h4-7,17-18H,8H2,1-3H3.
What are the key properties of [4-[(3,4,5-trimethylpyrazol-1-yl)methyl]phenyl]boronic acid?
[4-[(3,4,5-trimethylpyrazol-1-yl)methyl]phenyl]boronic acid has a molecular weight of 244.10 g/mol, XLogP of 0.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,4,5-trimethylpyrazol-1-yl)methyl]phenyl]boronic acid is sourced from PubChem (CID 54970589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).