4-bromo-5-ethyl-2-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one

C7H8BrF3N2O — CID 131166118

IUPAC4-bromo-5-ethyl-2-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one
SMILESCCc1[nH]n(CC(F)(F)F)c(=O)c1Br
InChIInChI=1S/C7H8BrF3N2O/c1-2-4-5(8)6(14)13(12-4)3-7(9,10)11/h12H,2-3H2,1H3
InChIKeyIQMIFMCXFXMOHE-UHFFFAOYSA-N
MW273.05 g/mol
LogP2.06
Rot. Bonds2

About 4-bromo-5-ethyl-2-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one

4-bromo-5-ethyl-2-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one (PubChem CID 131166118) has the molecular formula C7H8BrF3N2O and a molecular weight of 273.05 g/mol. Its IUPAC name is 4-bromo-5-ethyl-2-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-bromo-5-ethyl-2-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one
PubChem CID131166118
Molecular FormulaC7H8BrF3N2O
Molecular Weight273.05 g/mol
Exact Mass271.98
IUPAC Name4-bromo-5-ethyl-2-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one
SMILESCCc1[nH]n(CC(F)(F)F)c(=O)c1Br
InChIInChI=1S/C7H8BrF3N2O/c1-2-4-5(8)6(14)13(12-4)3-7(9,10)11/h12H,2-3H2,1H3
InChIKeyIQMIFMCXFXMOHE-UHFFFAOYSA-N
XLogP2.06
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.05
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-2-ethyl-5-(trifluoromethyl)-1H-pyrazol-3-one
CID 70851923
4-bromo-5-methyl-2-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one
CID 131186047
4-bromo-3-(difluoromethyl)-1-methyl-1H-pyrazol-5-ol
CID 165457239
4-bromo-2-ethyl-5-methyl-1H-pyrazol-3-one
CID 14711367
4-bromo-5-methyl-2-propyl-1H-pyrazol-3-one
CID 14711368
4-bromo-5-propan-2-yl-2-propyl-1H-pyrazol-3-one
CID 80142170
4-bromo-2,5-dipropyl-1H-pyrazol-3-one
CID 80142171
4-bromo-5-ethyl-2-propyl-1H-pyrazol-3-one
CID 80142328
4-bromo-2-butyl-5-propyl-1H-pyrazol-3-one
CID 80142329
4-bromo-2-butyl-5-ethyl-1H-pyrazol-3-one
CID 80142508
4-bromo-2-[2-(dimethylamino)ethyl]-5-ethyl-1H-pyrazol-3-one
CID 80142771
4-bromo-2-butan-2-yl-5-ethyl-1H-pyrazol-3-one
CID 80143061

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-ethyl-2-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one?
The IUPAC name of 4-bromo-5-ethyl-2-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one (CID 131166118) is 4-bromo-5-ethyl-2-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 4-bromo-5-ethyl-2-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one?
The canonical SMILES for 4-bromo-5-ethyl-2-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one is CCc1[nH]n(CC(F)(F)F)c(=O)c1Br.
What is the InChIKey of 4-bromo-5-ethyl-2-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one?
The InChIKey is IQMIFMCXFXMOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrF3N2O/c1-2-4-5(8)6(14)13(12-4)3-7(9,10)11/h12H,2-3H2,1H3.
What are the key properties of 4-bromo-5-ethyl-2-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one?
4-bromo-5-ethyl-2-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one has a molecular weight of 273.05 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-ethyl-2-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 131166118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).