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

C6H6BrF3N2O — CID 70851923

IUPAC4-bromo-2-ethyl-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCCn1[nH]c(C(F)(F)F)c(Br)c1=O
InChIInChI=1S/C6H6BrF3N2O/c1-2-12-5(13)3(7)4(11-12)6(8,9)10/h11H,2H2,1H3
InChIKeyVCMQZKQCZPVPCW-UHFFFAOYSA-N
MW259.02 g/mol
LogP1.98
Rot. Bonds1

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

4-bromo-2-ethyl-5-(trifluoromethyl)-1H-pyrazol-3-one (PubChem CID 70851923) has the molecular formula C6H6BrF3N2O and a molecular weight of 259.02 g/mol. Its IUPAC name is 4-bromo-2-ethyl-5-(trifluoromethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-bromo-2-ethyl-5-(trifluoromethyl)-1H-pyrazol-3-one
PubChem CID70851923
Molecular FormulaC6H6BrF3N2O
Molecular Weight259.02 g/mol
Exact Mass257.96
IUPAC Name4-bromo-2-ethyl-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCCn1[nH]c(C(F)(F)F)c(Br)c1=O
InChIInChI=1S/C6H6BrF3N2O/c1-2-12-5(13)3(7)4(11-12)6(8,9)10/h11H,2H2,1H3
InChIKeyVCMQZKQCZPVPCW-UHFFFAOYSA-N
XLogP1.98
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 ≤ 51.98
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
1-Ethyl-5-hydroxy-3-(trifluoromethyl)pyrazole
CID 15144915
4-bromo-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one
CID 10634079
4-Bromo-1-(difluoromethyl)-2,5-dimethylpyrazol-3-one
CID 58667874
4-bromo-5-ethyl-2-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one
CID 131166118
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-3-methyl-1H-pyrazol-5-one
CID 70851790
4-bromo-2,3-dimethyl-1H-pyrazol-5-one
CID 89147282
4-bromo-2-ethyl-5-methyl-1H-pyrazol-3-one
CID 14711367
4-bromo-5-methyl-2-propyl-1H-pyrazol-3-one
CID 14711368

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-ethyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The IUPAC name of 4-bromo-2-ethyl-5-(trifluoromethyl)-1H-pyrazol-3-one (CID 70851923) is 4-bromo-2-ethyl-5-(trifluoromethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 4-bromo-2-ethyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The canonical SMILES for 4-bromo-2-ethyl-5-(trifluoromethyl)-1H-pyrazol-3-one is CCn1[nH]c(C(F)(F)F)c(Br)c1=O.
What is the InChIKey of 4-bromo-2-ethyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The InChIKey is VCMQZKQCZPVPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrF3N2O/c1-2-12-5(13)3(7)4(11-12)6(8,9)10/h11H,2H2,1H3.
What are the key properties of 4-bromo-2-ethyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
4-bromo-2-ethyl-5-(trifluoromethyl)-1H-pyrazol-3-one has a molecular weight of 259.02 g/mol, XLogP of 1.98, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-ethyl-5-(trifluoromethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 70851923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).