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

C6H6BrF3N2O — CID 131186047

IUPAC4-bromo-5-methyl-2-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one
SMILESCc1[nH]n(CC(F)(F)F)c(=O)c1Br
InChIInChI=1S/C6H6BrF3N2O/c1-3-4(7)5(13)12(11-3)2-6(8,9)10/h11H,2H2,1H3
InChIKeyJFFXZHGTMSRINB-UHFFFAOYSA-N
MW259.02 g/mol
LogP1.81
Rot. Bonds1

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

4-bromo-5-methyl-2-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one (PubChem CID 131186047) has the molecular formula C6H6BrF3N2O and a molecular weight of 259.02 g/mol. Its IUPAC name is 4-bromo-5-methyl-2-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-bromo-5-methyl-2-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one
PubChem CID131186047
Molecular FormulaC6H6BrF3N2O
Molecular Weight259.02 g/mol
Exact Mass257.96
IUPAC Name4-bromo-5-methyl-2-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one
SMILESCc1[nH]n(CC(F)(F)F)c(=O)c1Br
InChIInChI=1S/C6H6BrF3N2O/c1-3-4(7)5(13)12(11-3)2-6(8,9)10/h11H,2H2,1H3
InChIKeyJFFXZHGTMSRINB-UHFFFAOYSA-N
XLogP1.81
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.02
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-Bromo-1-methyl-5-(trifluoromethyl)-1,2-dihydro-3H-pyrazol-3-one
CID 14693191
4-bromo-1,3-dimethyl-1H-pyrazol-5-ol
CID 14711366
4-bromo-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one
CID 10634079
4-bromo-2-ethyl-5-(trifluoromethyl)-1H-pyrazol-3-one
CID 70851923
4-bromo-5-ethyl-2-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one
CID 131166118
4-bromo-3-(difluoromethyl)-1-methyl-1H-pyrazol-5-ol
CID 165457239
4-bromo-2-ethyl-3-methyl-1H-pyrazol-5-one
CID 70851790
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-2-butyl-5-methyl-1H-pyrazol-3-one
CID 80142330
4-bromo-2-[2-(dimethylamino)ethyl]-5-methyl-1H-pyrazol-3-one
CID 80142646
4-bromo-2-butan-2-yl-5-methyl-1H-pyrazol-3-one
CID 80142913

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-methyl-2-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one?
The IUPAC name of 4-bromo-5-methyl-2-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one (CID 131186047) is 4-bromo-5-methyl-2-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 4-bromo-5-methyl-2-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one?
The canonical SMILES for 4-bromo-5-methyl-2-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one is Cc1[nH]n(CC(F)(F)F)c(=O)c1Br.
What is the InChIKey of 4-bromo-5-methyl-2-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one?
The InChIKey is JFFXZHGTMSRINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrF3N2O/c1-3-4(7)5(13)12(11-3)2-6(8,9)10/h11H,2H2,1H3.
What are the key properties of 4-bromo-5-methyl-2-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one?
4-bromo-5-methyl-2-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one has a molecular weight of 259.02 g/mol, XLogP of 1.81, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-methyl-2-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 131186047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).