[4-[(4-phenylpyrazol-1-yl)methyl]phenyl]boronic acid

C16H15BN2O2 — CID 62770459

IUPAC[4-[(4-phenylpyrazol-1-yl)methyl]phenyl]boronic acid
SMILESOB(O)c1ccc(Cn2cc(-c3ccccc3)cn2)cc1
InChIInChI=1S/C16H15BN2O2/c20-17(21)16-8-6-13(7-9-16)11-19-12-15(10-18-19)14-4-2-1-3-5-14/h1-10,12,20-21H,11H2
InChIKeySGSLNYWLRJYIJT-UHFFFAOYSA-N
MW278.12 g/mol
LogP1.28
Rot. Bonds4

About [4-[(4-phenylpyrazol-1-yl)methyl]phenyl]boronic acid

[4-[(4-phenylpyrazol-1-yl)methyl]phenyl]boronic acid (PubChem CID 62770459) has the molecular formula C16H15BN2O2 and a molecular weight of 278.12 g/mol. Its IUPAC name is [4-[(4-phenylpyrazol-1-yl)methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[(4-phenylpyrazol-1-yl)methyl]phenyl]boronic acid
PubChem CID62770459
Molecular FormulaC16H15BN2O2
Molecular Weight278.12 g/mol
Exact Mass278.12
IUPAC Name[4-[(4-phenylpyrazol-1-yl)methyl]phenyl]boronic acid
SMILESOB(O)c1ccc(Cn2cc(-c3ccccc3)cn2)cc1
InChIInChI=1S/C16H15BN2O2/c20-17(21)16-8-6-13(7-9-16)11-19-12-15(10-18-19)14-4-2-1-3-5-14/h1-10,12,20-21H,11H2
InChIKeySGSLNYWLRJYIJT-UHFFFAOYSA-N
XLogP1.28
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.12
LogP ≤ 51.28
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

4-[(4-phenylpyrazol-1-yl)methyl]benzenecarbothioamide
CID 62770269
N-methyl-1-[4-[(4-phenylpyrazol-1-yl)methyl]phenyl]methanamine
CID 62771701
[4-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]boronic acid
CID 125497935
1-benzyl-4-[1-[(4-tert-butylphenyl)methyl]pyrazol-4-yl]pyrazole
CID 47012747
2-(1-benzylpyrazol-4-yl)aniline
CID 63338467
1-benzyl-4-[4-(4-chlorobut-1-en-2-yl)phenyl]pyrazole
CID 141193954
6-[(4-phenylpyrazol-1-yl)methyl]pyridine-2-carboxylic acid
CID 106903692
4-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]benzoic acid
CID 163359312
[3-(1-ethylpyrazol-4-yl)phenyl]boronic acid
CID 130141673
2-chloro-6-[(4-phenylpyrazol-1-yl)methyl]pyridine
CID 79040111
2-[(4-phenylpyrazol-1-yl)methyl]-1,3-oxazole-4-carboxylic acid
CID 167894290
1-[(4-tert-butylphenyl)methyl]-4-(1-phenylpyrazol-4-yl)pyrazole
CID 47012731

Frequently Asked Questions

What is the IUPAC name of [4-[(4-phenylpyrazol-1-yl)methyl]phenyl]boronic acid?
The IUPAC name of [4-[(4-phenylpyrazol-1-yl)methyl]phenyl]boronic acid (CID 62770459) is [4-[(4-phenylpyrazol-1-yl)methyl]phenyl]boronic acid.
What is the SMILES notation for [4-[(4-phenylpyrazol-1-yl)methyl]phenyl]boronic acid?
The canonical SMILES for [4-[(4-phenylpyrazol-1-yl)methyl]phenyl]boronic acid is OB(O)c1ccc(Cn2cc(-c3ccccc3)cn2)cc1.
What is the InChIKey of [4-[(4-phenylpyrazol-1-yl)methyl]phenyl]boronic acid?
The InChIKey is SGSLNYWLRJYIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BN2O2/c20-17(21)16-8-6-13(7-9-16)11-19-12-15(10-18-19)14-4-2-1-3-5-14/h1-10,12,20-21H,11H2.
What are the key properties of [4-[(4-phenylpyrazol-1-yl)methyl]phenyl]boronic acid?
[4-[(4-phenylpyrazol-1-yl)methyl]phenyl]boronic acid has a molecular weight of 278.12 g/mol, XLogP of 1.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-phenylpyrazol-1-yl)methyl]phenyl]boronic acid is sourced from PubChem (CID 62770459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).