4-bromo-4-methyl-2-phenyl-5-(trifluoromethyl)pyrazol-3-one

C11H8BrF3N2O — CID 118538366

IUPAC4-bromo-4-methyl-2-phenyl-5-(trifluoromethyl)pyrazol-3-one
SMILESCC1(Br)C(=O)N(c2ccccc2)N=C1C(F)(F)F
InChIInChI=1S/C11H8BrF3N2O/c1-10(12)8(11(13,14)15)16-17(9(10)18)7-5-3-2-4-6-7/h2-6H,1H3
InChIKeyMXOKRSDQGKUZMS-UHFFFAOYSA-N
MW321.10 g/mol
LogP3.11
Rot. Bonds1

About 4-bromo-4-methyl-2-phenyl-5-(trifluoromethyl)pyrazol-3-one

4-bromo-4-methyl-2-phenyl-5-(trifluoromethyl)pyrazol-3-one (PubChem CID 118538366) has the molecular formula C11H8BrF3N2O and a molecular weight of 321.10 g/mol. Its IUPAC name is 4-bromo-4-methyl-2-phenyl-5-(trifluoromethyl)pyrazol-3-one.

Molecular Properties

Compound Name4-bromo-4-methyl-2-phenyl-5-(trifluoromethyl)pyrazol-3-one
PubChem CID118538366
Molecular FormulaC11H8BrF3N2O
Molecular Weight321.10 g/mol
Exact Mass319.98
IUPAC Name4-bromo-4-methyl-2-phenyl-5-(trifluoromethyl)pyrazol-3-one
SMILESCC1(Br)C(=O)N(c2ccccc2)N=C1C(F)(F)F
InChIInChI=1S/C11H8BrF3N2O/c1-10(12)8(11(13,14)15)16-17(9(10)18)7-5-3-2-4-6-7/h2-6H,1H3
InChIKeyMXOKRSDQGKUZMS-UHFFFAOYSA-N
XLogP3.11
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.10
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-4-methyl-2-phenyl-5-(trifluoromethyl)pyrazol-3-one?
The IUPAC name of 4-bromo-4-methyl-2-phenyl-5-(trifluoromethyl)pyrazol-3-one (CID 118538366) is 4-bromo-4-methyl-2-phenyl-5-(trifluoromethyl)pyrazol-3-one.
What is the SMILES notation for 4-bromo-4-methyl-2-phenyl-5-(trifluoromethyl)pyrazol-3-one?
The canonical SMILES for 4-bromo-4-methyl-2-phenyl-5-(trifluoromethyl)pyrazol-3-one is CC1(Br)C(=O)N(c2ccccc2)N=C1C(F)(F)F.
What is the InChIKey of 4-bromo-4-methyl-2-phenyl-5-(trifluoromethyl)pyrazol-3-one?
The InChIKey is MXOKRSDQGKUZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrF3N2O/c1-10(12)8(11(13,14)15)16-17(9(10)18)7-5-3-2-4-6-7/h2-6H,1H3.
What are the key properties of 4-bromo-4-methyl-2-phenyl-5-(trifluoromethyl)pyrazol-3-one?
4-bromo-4-methyl-2-phenyl-5-(trifluoromethyl)pyrazol-3-one has a molecular weight of 321.10 g/mol, XLogP of 3.11, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-4-methyl-2-phenyl-5-(trifluoromethyl)pyrazol-3-one is sourced from PubChem (CID 118538366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).