[1-[(5-chloro-2-fluorophenyl)methyl]pyrazol-4-yl]boronic acid

C10H9BClFN2O2 — CID 164658903

IUPAC[1-[(5-chloro-2-fluorophenyl)methyl]pyrazol-4-yl]boronic acid
SMILESOB(O)c1cnn(Cc2cc(Cl)ccc2F)c1
InChIInChI=1S/C10H9BClFN2O2/c12-9-1-2-10(13)7(3-9)5-15-6-8(4-14-15)11(16)17/h1-4,6,16-17H,5H2
InChIKeyTZMVHDHELPFDBN-UHFFFAOYSA-N
MW254.46 g/mol
LogP0.40
Rot. Bonds3

About [1-[(5-chloro-2-fluorophenyl)methyl]pyrazol-4-yl]boronic acid

[1-[(5-chloro-2-fluorophenyl)methyl]pyrazol-4-yl]boronic acid (PubChem CID 164658903) has the molecular formula C10H9BClFN2O2 and a molecular weight of 254.46 g/mol. Its IUPAC name is [1-[(5-chloro-2-fluorophenyl)methyl]pyrazol-4-yl]boronic acid.

Molecular Properties

Compound Name[1-[(5-chloro-2-fluorophenyl)methyl]pyrazol-4-yl]boronic acid
PubChem CID164658903
Molecular FormulaC10H9BClFN2O2
Molecular Weight254.46 g/mol
Exact Mass254.04
IUPAC Name[1-[(5-chloro-2-fluorophenyl)methyl]pyrazol-4-yl]boronic acid
SMILESOB(O)c1cnn(Cc2cc(Cl)ccc2F)c1
InChIInChI=1S/C10H9BClFN2O2/c12-9-1-2-10(13)7(3-9)5-15-6-8(4-14-15)11(16)17/h1-4,6,16-17H,5H2
InChIKeyTZMVHDHELPFDBN-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-[1-[(5-chloro-2-fluorophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroethanone
CID 103049873
[3-[(4-chloropyrazol-1-yl)methyl]-5-fluorophenyl]boronic acid
CID 79706936
1-[(4-chloro-2-fluorophenyl)methyl]-4-(chloromethyl)pyrazole
CID 114859114
[5-fluoro-2-[(4-methylpyrazol-1-yl)methyl]phenyl]boronic acid
CID 54971022
[1-[(E)-3-chloroprop-2-enyl]pyrazol-4-yl]boronic acid
CID 164649999
[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]methanol
CID 62730183
1-[1-[(2,5-dichlorophenyl)methyl]pyrazol-4-yl]propan-1-ol
CID 65318492
1-[(5-bromo-2-fluorophenyl)methyl]pyrazole-4-carboxylic acid
CID 43565358
[5-[(4-chloropyrazol-1-yl)methyl]-2-fluorophenyl]methanamine
CID 107878770
1-[(5-chloro-2-nitrophenyl)methyl]pyrazol-4-ol
CID 116799335
4-(2-bromoethyl)-1-[(5-chloro-2-fluorophenyl)methyl]triazole
CID 103049589
[2-[(5-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methanol
CID 103049909

Frequently Asked Questions

What is the IUPAC name of [1-[(5-chloro-2-fluorophenyl)methyl]pyrazol-4-yl]boronic acid?
The IUPAC name of [1-[(5-chloro-2-fluorophenyl)methyl]pyrazol-4-yl]boronic acid (CID 164658903) is [1-[(5-chloro-2-fluorophenyl)methyl]pyrazol-4-yl]boronic acid.
What is the SMILES notation for [1-[(5-chloro-2-fluorophenyl)methyl]pyrazol-4-yl]boronic acid?
The canonical SMILES for [1-[(5-chloro-2-fluorophenyl)methyl]pyrazol-4-yl]boronic acid is OB(O)c1cnn(Cc2cc(Cl)ccc2F)c1.
What is the InChIKey of [1-[(5-chloro-2-fluorophenyl)methyl]pyrazol-4-yl]boronic acid?
The InChIKey is TZMVHDHELPFDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BClFN2O2/c12-9-1-2-10(13)7(3-9)5-15-6-8(4-14-15)11(16)17/h1-4,6,16-17H,5H2.
What are the key properties of [1-[(5-chloro-2-fluorophenyl)methyl]pyrazol-4-yl]boronic acid?
[1-[(5-chloro-2-fluorophenyl)methyl]pyrazol-4-yl]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 [1-[(5-chloro-2-fluorophenyl)methyl]pyrazol-4-yl]boronic acid is sourced from PubChem (CID 164658903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).