[3-(4-chloro-2-fluorophenyl)-1-methylpyrazol-4-yl]boronic acid

C10H9BClFN2O2 — CID 71017394

IUPAC[3-(4-chloro-2-fluorophenyl)-1-methylpyrazol-4-yl]boronic acid
SMILESCn1cc(B(O)O)c(-c2ccc(Cl)cc2F)n1
InChIInChI=1S/C10H9BClFN2O2/c1-15-5-8(11(16)17)10(14-15)7-3-2-6(12)4-9(7)13/h2-5,16-17H,1H3
InChIKeyIYZRBWWPKAZADM-UHFFFAOYSA-N
MW254.46 g/mol
LogP0.56
Rot. Bonds2

About [3-(4-chloro-2-fluorophenyl)-1-methylpyrazol-4-yl]boronic acid

[3-(4-chloro-2-fluorophenyl)-1-methylpyrazol-4-yl]boronic acid (PubChem CID 71017394) has the molecular formula C10H9BClFN2O2 and a molecular weight of 254.46 g/mol. Its IUPAC name is [3-(4-chloro-2-fluorophenyl)-1-methylpyrazol-4-yl]boronic acid.

Molecular Properties

Compound Name[3-(4-chloro-2-fluorophenyl)-1-methylpyrazol-4-yl]boronic acid
PubChem CID71017394
Molecular FormulaC10H9BClFN2O2
Molecular Weight254.46 g/mol
Exact Mass254.04
IUPAC Name[3-(4-chloro-2-fluorophenyl)-1-methylpyrazol-4-yl]boronic acid
SMILESCn1cc(B(O)O)c(-c2ccc(Cl)cc2F)n1
InChIInChI=1S/C10H9BClFN2O2/c1-15-5-8(11(16)17)10(14-15)7-3-2-6(12)4-9(7)13/h2-5,16-17H,1H3
InChIKeyIYZRBWWPKAZADM-UHFFFAOYSA-N
XLogP0.56
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.46
LogP ≤ 50.56
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 [3-(4-chloro-2-fluorophenyl)-1-methylpyrazol-4-yl]boronic acid?
The IUPAC name of [3-(4-chloro-2-fluorophenyl)-1-methylpyrazol-4-yl]boronic acid (CID 71017394) is [3-(4-chloro-2-fluorophenyl)-1-methylpyrazol-4-yl]boronic acid.
What is the SMILES notation for [3-(4-chloro-2-fluorophenyl)-1-methylpyrazol-4-yl]boronic acid?
The canonical SMILES for [3-(4-chloro-2-fluorophenyl)-1-methylpyrazol-4-yl]boronic acid is Cn1cc(B(O)O)c(-c2ccc(Cl)cc2F)n1.
What is the InChIKey of [3-(4-chloro-2-fluorophenyl)-1-methylpyrazol-4-yl]boronic acid?
The InChIKey is IYZRBWWPKAZADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BClFN2O2/c1-15-5-8(11(16)17)10(14-15)7-3-2-6(12)4-9(7)13/h2-5,16-17H,1H3.
What are the key properties of [3-(4-chloro-2-fluorophenyl)-1-methylpyrazol-4-yl]boronic acid?
[3-(4-chloro-2-fluorophenyl)-1-methylpyrazol-4-yl]boronic acid has a molecular weight of 254.46 g/mol, XLogP of 0.56, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chloro-2-fluorophenyl)-1-methylpyrazol-4-yl]boronic acid is sourced from PubChem (CID 71017394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).