2-(4-bromopyrazol-1-yl)-1-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone

C9H8BrF3N4O2 — CID 19585193

IUPAC2-(4-bromopyrazol-1-yl)-1-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
SMILESO=C(Cn1cc(Br)cn1)N1N=CCC1(O)C(F)(F)F
InChIInChI=1S/C9H8BrF3N4O2/c10-6-3-15-16(4-6)5-7(18)17-8(19,1-2-14-17)9(11,12)13/h2-4,19H,1,5H2
InChIKeyGDANDFWUWMBBBZ-UHFFFAOYSA-N
MW341.09 g/mol
LogP1.11
Rot. Bonds2

About 2-(4-bromopyrazol-1-yl)-1-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone

2-(4-bromopyrazol-1-yl)-1-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone (PubChem CID 19585193) has the molecular formula C9H8BrF3N4O2 and a molecular weight of 341.09 g/mol. Its IUPAC name is 2-(4-bromopyrazol-1-yl)-1-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-bromopyrazol-1-yl)-1-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
PubChem CID19585193
Molecular FormulaC9H8BrF3N4O2
Molecular Weight341.09 g/mol
Exact Mass339.98
IUPAC Name2-(4-bromopyrazol-1-yl)-1-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
SMILESO=C(Cn1cc(Br)cn1)N1N=CCC1(O)C(F)(F)F
InChIInChI=1S/C9H8BrF3N4O2/c10-6-3-15-16(4-6)5-7(18)17-8(19,1-2-14-17)9(11,12)13/h2-4,19H,1,5H2
InChIKeyGDANDFWUWMBBBZ-UHFFFAOYSA-N
XLogP1.11
TPSA70.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.09
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromopyrazol-1-yl)-1-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
The IUPAC name of 2-(4-bromopyrazol-1-yl)-1-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone (CID 19585193) is 2-(4-bromopyrazol-1-yl)-1-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone.
What is the SMILES notation for 2-(4-bromopyrazol-1-yl)-1-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
The canonical SMILES for 2-(4-bromopyrazol-1-yl)-1-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone is O=C(Cn1cc(Br)cn1)N1N=CCC1(O)C(F)(F)F.
What is the InChIKey of 2-(4-bromopyrazol-1-yl)-1-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
The InChIKey is GDANDFWUWMBBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrF3N4O2/c10-6-3-15-16(4-6)5-7(18)17-8(19,1-2-14-17)9(11,12)13/h2-4,19H,1,5H2.
What are the key properties of 2-(4-bromopyrazol-1-yl)-1-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
2-(4-bromopyrazol-1-yl)-1-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone has a molecular weight of 341.09 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromopyrazol-1-yl)-1-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone is sourced from PubChem (CID 19585193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).