[2-(difluoromethyl)pyrazol-3-yl]boronic acid

C4H5BF2N2O2 — CID 86707996

IUPAC[2-(difluoromethyl)pyrazol-3-yl]boronic acid
SMILESOB(O)c1ccnn1C(F)F
InChIInChI=1S/C4H5BF2N2O2/c6-4(7)9-3(5(10)11)1-2-8-9/h1-2,4,10-11H
InChIKeyGDFRRCASLUEANM-UHFFFAOYSA-N
MW161.90 g/mol
LogP-1.04
Rot. Bonds2

About [2-(difluoromethyl)pyrazol-3-yl]boronic acid

[2-(difluoromethyl)pyrazol-3-yl]boronic acid (PubChem CID 86707996) has the molecular formula C4H5BF2N2O2 and a molecular weight of 161.90 g/mol. Its IUPAC name is [2-(difluoromethyl)pyrazol-3-yl]boronic acid.

Molecular Properties

Compound Name[2-(difluoromethyl)pyrazol-3-yl]boronic acid
PubChem CID86707996
Molecular FormulaC4H5BF2N2O2
Molecular Weight161.90 g/mol
Exact Mass162.04
IUPAC Name[2-(difluoromethyl)pyrazol-3-yl]boronic acid
SMILESOB(O)c1ccnn1C(F)F
InChIInChI=1S/C4H5BF2N2O2/c6-4(7)9-3(5(10)11)1-2-8-9/h1-2,4,10-11H
InChIKeyGDFRRCASLUEANM-UHFFFAOYSA-N
XLogP-1.04
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.90
LogP ≤ 5-1.04
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 [2-(difluoromethyl)pyrazol-3-yl]boronic acid?
The IUPAC name of [2-(difluoromethyl)pyrazol-3-yl]boronic acid (CID 86707996) is [2-(difluoromethyl)pyrazol-3-yl]boronic acid.
What is the SMILES notation for [2-(difluoromethyl)pyrazol-3-yl]boronic acid?
The canonical SMILES for [2-(difluoromethyl)pyrazol-3-yl]boronic acid is OB(O)c1ccnn1C(F)F.
What is the InChIKey of [2-(difluoromethyl)pyrazol-3-yl]boronic acid?
The InChIKey is GDFRRCASLUEANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5BF2N2O2/c6-4(7)9-3(5(10)11)1-2-8-9/h1-2,4,10-11H.
What are the key properties of [2-(difluoromethyl)pyrazol-3-yl]boronic acid?
[2-(difluoromethyl)pyrazol-3-yl]boronic acid has a molecular weight of 161.90 g/mol, XLogP of -1.04, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(difluoromethyl)pyrazol-3-yl]boronic acid is sourced from PubChem (CID 86707996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).