[3-[(4-chloropyrazol-1-yl)methyl]-5-fluorophenyl]boronic acid

C10H9BClFN2O2 — CID 79706936

IUPAC[3-[(4-chloropyrazol-1-yl)methyl]-5-fluorophenyl]boronic acid
SMILESOB(O)c1cc(F)cc(Cn2cc(Cl)cn2)c1
InChIInChI=1S/C10H9BClFN2O2/c12-9-4-14-15(6-9)5-7-1-8(11(16)17)3-10(13)2-7/h1-4,6,16-17H,5H2
InChIKeyXOIKATDJVKERFI-UHFFFAOYSA-N
MW254.46 g/mol
LogP0.40
Rot. Bonds3

About [3-[(4-chloropyrazol-1-yl)methyl]-5-fluorophenyl]boronic acid

[3-[(4-chloropyrazol-1-yl)methyl]-5-fluorophenyl]boronic acid (PubChem CID 79706936) has the molecular formula C10H9BClFN2O2 and a molecular weight of 254.46 g/mol. Its IUPAC name is [3-[(4-chloropyrazol-1-yl)methyl]-5-fluorophenyl]boronic acid.

Molecular Properties

Compound Name[3-[(4-chloropyrazol-1-yl)methyl]-5-fluorophenyl]boronic acid
PubChem CID79706936
Molecular FormulaC10H9BClFN2O2
Molecular Weight254.46 g/mol
Exact Mass254.04
IUPAC Name[3-[(4-chloropyrazol-1-yl)methyl]-5-fluorophenyl]boronic acid
SMILESOB(O)c1cc(F)cc(Cn2cc(Cl)cn2)c1
InChIInChI=1S/C10H9BClFN2O2/c12-9-4-14-15(6-9)5-7-1-8(11(16)17)3-10(13)2-7/h1-4,6,16-17H,5H2
InChIKeyXOIKATDJVKERFI-UHFFFAOYSA-N
XLogP0.40
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.46
LogP ≤ 50.40
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

[1-[(5-chloro-2-fluorophenyl)methyl]pyrazol-4-yl]boronic acid
CID 164658903
[5-[(4-chloropyrazol-1-yl)methyl]-2-fluorophenyl]methanamine
CID 107878770
8-[(4-chloropyrazol-1-yl)methyl]-6-fluoroquinoline
CID 52731668
(3-chloro-5-fluorophenyl)boronic acid;hydrochloride
CID 155898818
1-[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]ethanone
CID 83811631
2-[(4-chloropyrazol-1-yl)methyl]-4-fluoroaniline
CID 61036280
[3-fluoro-5-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]phenyl]boronic acid
CID 79706584
N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-2-(4-chloropyrazol-1-yl)acetamide
CID 19524977
[3-fluoro-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]boronic acid
CID 104603625
3-(4-chloropyrazol-1-yl)-N-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]propanamide
CID 19539633
[3-(4-chloropyrazol-1-yl)-5-fluorophenyl]methanol
CID 106530074
4-[(4-chloropyrazol-1-yl)methyl]-N-[(4-fluorophenyl)methyl]thiophene-2-carboxamide
CID 19490702

Frequently Asked Questions

What is the IUPAC name of [3-[(4-chloropyrazol-1-yl)methyl]-5-fluorophenyl]boronic acid?
The IUPAC name of [3-[(4-chloropyrazol-1-yl)methyl]-5-fluorophenyl]boronic acid (CID 79706936) is [3-[(4-chloropyrazol-1-yl)methyl]-5-fluorophenyl]boronic acid.
What is the SMILES notation for [3-[(4-chloropyrazol-1-yl)methyl]-5-fluorophenyl]boronic acid?
The canonical SMILES for [3-[(4-chloropyrazol-1-yl)methyl]-5-fluorophenyl]boronic acid is OB(O)c1cc(F)cc(Cn2cc(Cl)cn2)c1.
What is the InChIKey of [3-[(4-chloropyrazol-1-yl)methyl]-5-fluorophenyl]boronic acid?
The InChIKey is XOIKATDJVKERFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BClFN2O2/c12-9-4-14-15(6-9)5-7-1-8(11(16)17)3-10(13)2-7/h1-4,6,16-17H,5H2.
What are the key properties of [3-[(4-chloropyrazol-1-yl)methyl]-5-fluorophenyl]boronic acid?
[3-[(4-chloropyrazol-1-yl)methyl]-5-fluorophenyl]boronic acid has a molecular weight of 254.46 g/mol, XLogP of 0.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-chloropyrazol-1-yl)methyl]-5-fluorophenyl]boronic acid is sourced from PubChem (CID 79706936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).