[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid

C7H10BF3N2O2 — CID 66779527

IUPAC[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid
SMILESCC(C)n1nc(C(F)(F)F)cc1B(O)O
InChIInChI=1S/C7H10BF3N2O2/c1-4(2)13-6(8(14)15)3-5(12-13)7(9,10)11/h3-4,14-15H,1-2H3
InChIKeyBRTYYHMOCKZIPM-UHFFFAOYSA-N
MW221.97 g/mol
LogP0.16
Rot. Bonds2

About [1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid

[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid (PubChem CID 66779527) has the molecular formula C7H10BF3N2O2 and a molecular weight of 221.97 g/mol. Its IUPAC name is [1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid.

Molecular Properties

Compound Name[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid
PubChem CID66779527
Molecular FormulaC7H10BF3N2O2
Molecular Weight221.97 g/mol
Exact Mass222.08
IUPAC Name[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid
SMILESCC(C)n1nc(C(F)(F)F)cc1B(O)O
InChIInChI=1S/C7H10BF3N2O2/c1-4(2)13-6(8(14)15)3-5(12-13)7(9,10)11/h3-4,14-15H,1-2H3
InChIKeyBRTYYHMOCKZIPM-UHFFFAOYSA-N
XLogP0.16
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.97
LogP ≤ 50.16
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-Methyl-3-(trifluoroMethyl)pyrazole-5-boronic acid
CID 12056713
1,3-Dimethylpyrazole-5-boronic acid
CID 11252054
5-iodo-1-methyl-3-(trifluoromethyl)-1H-pyrazole
CID 86208055
1-ethyl-5-iodo-3-(trifluoromethyl)-1H-pyrazole
CID 119053457
[1-methyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]boronic acid
CID 121231729
1-ethyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-1H-pyrazole
CID 151565635
Bis[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-bis(oxidanyl)boranuide
CID 169552815
1-Methyl-5-(tributylstannyl)-3-(trifluoromethyl)-1H-pyrazole
CID 12056710
1-Ethyl-5-methyl-3-(trifluoromethyl)pyrazole
CID 14770651
1-Ethyl-3-methyl-5-(trifluoromethyl)pyrazole
CID 14770652
5-Methyl-1-propan-2-yl-3-(trifluoromethyl)pyrazole
CID 14770657
3-Methyl-1-propan-2-yl-5-(trifluoromethyl)pyrazole
CID 14770658

Frequently Asked Questions

What is the IUPAC name of [1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid?
The IUPAC name of [1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid (CID 66779527) is [1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid.
What is the SMILES notation for [1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid?
The canonical SMILES for [1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid is CC(C)n1nc(C(F)(F)F)cc1B(O)O.
What is the InChIKey of [1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid?
The InChIKey is BRTYYHMOCKZIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10BF3N2O2/c1-4(2)13-6(8(14)15)3-5(12-13)7(9,10)11/h3-4,14-15H,1-2H3.
What are the key properties of [1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid?
[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid has a molecular weight of 221.97 g/mol, XLogP of 0.16, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]boronic acid is sourced from PubChem (CID 66779527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).