[4-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]boronic acid

C5H6BF3N2O2 — CID 66780222

IUPAC[4-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]boronic acid
SMILESCc1c(C(F)(F)F)n[nH]c1B(O)O
InChIInChI=1S/C5H6BF3N2O2/c1-2-3(5(7,8)9)10-11-4(2)6(12)13/h12-13H,1H3,(H,10,11)
InChIKeySWOXAGAQKTVGMM-UHFFFAOYSA-N
MW193.92 g/mol
LogP-0.58
Rot. Bonds1

About [4-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]boronic acid

[4-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]boronic acid (PubChem CID 66780222) has the molecular formula C5H6BF3N2O2 and a molecular weight of 193.92 g/mol. Its IUPAC name is [4-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]boronic acid.

Molecular Properties

Compound Name[4-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]boronic acid
PubChem CID66780222
Molecular FormulaC5H6BF3N2O2
Molecular Weight193.92 g/mol
Exact Mass194.05
IUPAC Name[4-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]boronic acid
SMILESCc1c(C(F)(F)F)n[nH]c1B(O)O
InChIInChI=1S/C5H6BF3N2O2/c1-2-3(5(7,8)9)10-11-4(2)6(12)13/h12-13H,1H3,(H,10,11)
InChIKeySWOXAGAQKTVGMM-UHFFFAOYSA-N
XLogP-0.58
TPSA69.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.92
LogP ≤ 5-0.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 [4-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]boronic acid?
The IUPAC name of [4-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]boronic acid (CID 66780222) is [4-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]boronic acid.
What is the SMILES notation for [4-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]boronic acid?
The canonical SMILES for [4-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]boronic acid is Cc1c(C(F)(F)F)n[nH]c1B(O)O.
What is the InChIKey of [4-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]boronic acid?
The InChIKey is SWOXAGAQKTVGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6BF3N2O2/c1-2-3(5(7,8)9)10-11-4(2)6(12)13/h12-13H,1H3,(H,10,11).
What are the key properties of [4-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]boronic acid?
[4-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]boronic acid has a molecular weight of 193.92 g/mol, XLogP of -0.58, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]boronic acid is sourced from PubChem (CID 66780222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).