3-(4-bromopyrazol-1-yl)-1,1,1-trifluoropropan-2-ol

C6H6BrF3N2O — CID 63901869

IUPAC3-(4-bromopyrazol-1-yl)-1,1,1-trifluoropropan-2-ol
SMILESOC(Cn1cc(Br)cn1)C(F)(F)F
InChIInChI=1S/C6H6BrF3N2O/c7-4-1-11-12(2-4)3-5(13)6(8,9)10/h1-2,5,13H,3H2
InChIKeyZYKHMZGMFVVBRB-UHFFFAOYSA-N
MW259.02 g/mol
LogP1.57
Rot. Bonds2

About 3-(4-bromopyrazol-1-yl)-1,1,1-trifluoropropan-2-ol

3-(4-bromopyrazol-1-yl)-1,1,1-trifluoropropan-2-ol (PubChem CID 63901869) has the molecular formula C6H6BrF3N2O and a molecular weight of 259.02 g/mol. Its IUPAC name is 3-(4-bromopyrazol-1-yl)-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-(4-bromopyrazol-1-yl)-1,1,1-trifluoropropan-2-ol
PubChem CID63901869
Molecular FormulaC6H6BrF3N2O
Molecular Weight259.02 g/mol
Exact Mass257.96
IUPAC Name3-(4-bromopyrazol-1-yl)-1,1,1-trifluoropropan-2-ol
SMILESOC(Cn1cc(Br)cn1)C(F)(F)F
InChIInChI=1S/C6H6BrF3N2O/c7-4-1-11-12(2-4)3-5(13)6(8,9)10/h1-2,5,13H,3H2
InChIKeyZYKHMZGMFVVBRB-UHFFFAOYSA-N
XLogP1.57
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.02
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(4-bromopyrazol-1-yl)-1,1,1-trifluoropropan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromopyrazol-1-yl)-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-(4-bromopyrazol-1-yl)-1,1,1-trifluoropropan-2-ol (CID 63901869) is 3-(4-bromopyrazol-1-yl)-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-(4-bromopyrazol-1-yl)-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-(4-bromopyrazol-1-yl)-1,1,1-trifluoropropan-2-ol is OC(Cn1cc(Br)cn1)C(F)(F)F.
What is the InChIKey of 3-(4-bromopyrazol-1-yl)-1,1,1-trifluoropropan-2-ol?
The InChIKey is ZYKHMZGMFVVBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrF3N2O/c7-4-1-11-12(2-4)3-5(13)6(8,9)10/h1-2,5,13H,3H2.
What are the key properties of 3-(4-bromopyrazol-1-yl)-1,1,1-trifluoropropan-2-ol?
3-(4-bromopyrazol-1-yl)-1,1,1-trifluoropropan-2-ol has a molecular weight of 259.02 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromopyrazol-1-yl)-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 63901869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).