[4-bromo-3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol

C5H4BrF3N2O — CID 70967739

IUPAC[4-bromo-3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol
SMILESOCc1[nH]nc(C(F)(F)F)c1Br
InChIInChI=1S/C5H4BrF3N2O/c6-3-2(1-12)10-11-4(3)5(7,8)9/h12H,1H2,(H,10,11)
InChIKeyJIZKEHVFPBEAGY-UHFFFAOYSA-N
MW245.00 g/mol
LogP1.68
Rot. Bonds1

About [4-bromo-3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol

[4-bromo-3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol (PubChem CID 70967739) has the molecular formula C5H4BrF3N2O and a molecular weight of 245.00 g/mol. Its IUPAC name is [4-bromo-3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol.

Molecular Properties

Compound Name[4-bromo-3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol
PubChem CID70967739
Molecular FormulaC5H4BrF3N2O
Molecular Weight245.00 g/mol
Exact Mass243.95
IUPAC Name[4-bromo-3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol
SMILESOCc1[nH]nc(C(F)(F)F)c1Br
InChIInChI=1S/C5H4BrF3N2O/c6-3-2(1-12)10-11-4(3)5(7,8)9/h12H,1H2,(H,10,11)
InChIKeyJIZKEHVFPBEAGY-UHFFFAOYSA-N
XLogP1.68
TPSA48.91 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.00
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4-bromo-3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol?
The IUPAC name of [4-bromo-3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol (CID 70967739) is [4-bromo-3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol.
What is the SMILES notation for [4-bromo-3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol?
The canonical SMILES for [4-bromo-3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol is OCc1[nH]nc(C(F)(F)F)c1Br.
What is the InChIKey of [4-bromo-3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol?
The InChIKey is JIZKEHVFPBEAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4BrF3N2O/c6-3-2(1-12)10-11-4(3)5(7,8)9/h12H,1H2,(H,10,11).
What are the key properties of [4-bromo-3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol?
[4-bromo-3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol has a molecular weight of 245.00 g/mol, XLogP of 1.68, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol is sourced from PubChem (CID 70967739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).