[5-(trifluoromethyl)-1H-pyrazol-4-yl]boronic acid

C4H4BF3N2O2 — CID 22032288

IUPAC[5-(trifluoromethyl)-1H-pyrazol-4-yl]boronic acid
SMILESOB(O)c1cn[nH]c1C(F)(F)F
InChIInChI=1S/C4H4BF3N2O2/c6-4(7,8)3-2(5(11)12)1-9-10-3/h1,11-12H,(H,9,10)
InChIKeyXJZGCUKCAPHOBU-UHFFFAOYSA-N
MW179.89 g/mol
LogP-0.89
Rot. Bonds1

About [5-(trifluoromethyl)-1H-pyrazol-4-yl]boronic acid

[5-(trifluoromethyl)-1H-pyrazol-4-yl]boronic acid (PubChem CID 22032288) has the molecular formula C4H4BF3N2O2 and a molecular weight of 179.89 g/mol. Its IUPAC name is [5-(trifluoromethyl)-1H-pyrazol-4-yl]boronic acid.

Molecular Properties

Compound Name[5-(trifluoromethyl)-1H-pyrazol-4-yl]boronic acid
PubChem CID22032288
Molecular FormulaC4H4BF3N2O2
Molecular Weight179.89 g/mol
Exact Mass180.03
IUPAC Name[5-(trifluoromethyl)-1H-pyrazol-4-yl]boronic acid
SMILESOB(O)c1cn[nH]c1C(F)(F)F
InChIInChI=1S/C4H4BF3N2O2/c6-4(7,8)3-2(5(11)12)1-9-10-3/h1,11-12H,(H,9,10)
InChIKeyXJZGCUKCAPHOBU-UHFFFAOYSA-N
XLogP-0.89
TPSA69.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.89
LogP ≤ 5-0.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

4-methyl-3-(trifluoromethyl)-1H-pyrazole
CID 2795925
4-iodo-3-(trifluoromethyl)-1H-pyrazole
CID 16069792
4-fluoro-5-methyl-1H-pyrazole
CID 18413344
3-Methylpyrazole-4-boronic acid
CID 21988927
3-(Trifluoromethyl)-1h-pyrazole-4-boronic acid, pinacol ester
CID 45933666
3,4-Bis(trifluoromethyl)-1H-pyrazole
CID 18006160
3-(Trifluoromethyl)-1H-pyrazol-4-amine
CID 61632466
3-methyl-4-(trifluoromethyl)-1H-pyrazole
CID 59018939
3-Trifluoromethyl-4-pyrazolylboric acid
CID 55274585
3-(Difluoromethyl)-4-iodo-1H-pyrazole
CID 60136603
4-(Aminomethyl)-3-(trifluoromethyl)pyrazole
CID 66439839
CID 89129345
CID 89129345

Frequently Asked Questions

What is the IUPAC name of [5-(trifluoromethyl)-1H-pyrazol-4-yl]boronic acid?
The IUPAC name of [5-(trifluoromethyl)-1H-pyrazol-4-yl]boronic acid (CID 22032288) is [5-(trifluoromethyl)-1H-pyrazol-4-yl]boronic acid.
What is the SMILES notation for [5-(trifluoromethyl)-1H-pyrazol-4-yl]boronic acid?
The canonical SMILES for [5-(trifluoromethyl)-1H-pyrazol-4-yl]boronic acid is OB(O)c1cn[nH]c1C(F)(F)F.
What is the InChIKey of [5-(trifluoromethyl)-1H-pyrazol-4-yl]boronic acid?
The InChIKey is XJZGCUKCAPHOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4BF3N2O2/c6-4(7,8)3-2(5(11)12)1-9-10-3/h1,11-12H,(H,9,10).
What are the key properties of [5-(trifluoromethyl)-1H-pyrazol-4-yl]boronic acid?
[5-(trifluoromethyl)-1H-pyrazol-4-yl]boronic acid has a molecular weight of 179.89 g/mol, XLogP of -0.89, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(trifluoromethyl)-1H-pyrazol-4-yl]boronic acid is sourced from PubChem (CID 22032288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).