4,4-dibromo-5-methyl-2-(2,4,6-trichlorophenyl)pyrazol-3-one

C10H5Br2Cl3N2O — CID 20788346

IUPAC4,4-dibromo-5-methyl-2-(2,4,6-trichlorophenyl)pyrazol-3-one
SMILESCC1=NN(c2c(Cl)cc(Cl)cc2Cl)C(=O)C1(Br)Br
InChIInChI=1S/C10H5Br2Cl3N2O/c1-4-10(11,12)9(18)17(16-4)8-6(14)2-5(13)3-7(8)15/h2-3H,1H3
InChIKeyCZELYJIOWCRWIW-UHFFFAOYSA-N
MW435.33 g/mol
LogP4.86
Rot. Bonds1

About 4,4-dibromo-5-methyl-2-(2,4,6-trichlorophenyl)pyrazol-3-one

4,4-dibromo-5-methyl-2-(2,4,6-trichlorophenyl)pyrazol-3-one (PubChem CID 20788346) has the molecular formula C10H5Br2Cl3N2O and a molecular weight of 435.33 g/mol. Its IUPAC name is 4,4-dibromo-5-methyl-2-(2,4,6-trichlorophenyl)pyrazol-3-one.

Molecular Properties

Compound Name4,4-dibromo-5-methyl-2-(2,4,6-trichlorophenyl)pyrazol-3-one
PubChem CID20788346
Molecular FormulaC10H5Br2Cl3N2O
Molecular Weight435.33 g/mol
Exact Mass431.78
IUPAC Name4,4-dibromo-5-methyl-2-(2,4,6-trichlorophenyl)pyrazol-3-one
SMILESCC1=NN(c2c(Cl)cc(Cl)cc2Cl)C(=O)C1(Br)Br
InChIInChI=1S/C10H5Br2Cl3N2O/c1-4-10(11,12)9(18)17(16-4)8-6(14)2-5(13)3-7(8)15/h2-3H,1H3
InChIKeyCZELYJIOWCRWIW-UHFFFAOYSA-N
XLogP4.86
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.33
LogP ≤ 54.86
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 4,4-dibromo-5-methyl-2-(2,4,6-trichlorophenyl)pyrazol-3-one?
The IUPAC name of 4,4-dibromo-5-methyl-2-(2,4,6-trichlorophenyl)pyrazol-3-one (CID 20788346) is 4,4-dibromo-5-methyl-2-(2,4,6-trichlorophenyl)pyrazol-3-one.
What is the SMILES notation for 4,4-dibromo-5-methyl-2-(2,4,6-trichlorophenyl)pyrazol-3-one?
The canonical SMILES for 4,4-dibromo-5-methyl-2-(2,4,6-trichlorophenyl)pyrazol-3-one is CC1=NN(c2c(Cl)cc(Cl)cc2Cl)C(=O)C1(Br)Br.
What is the InChIKey of 4,4-dibromo-5-methyl-2-(2,4,6-trichlorophenyl)pyrazol-3-one?
The InChIKey is CZELYJIOWCRWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5Br2Cl3N2O/c1-4-10(11,12)9(18)17(16-4)8-6(14)2-5(13)3-7(8)15/h2-3H,1H3.
What are the key properties of 4,4-dibromo-5-methyl-2-(2,4,6-trichlorophenyl)pyrazol-3-one?
4,4-dibromo-5-methyl-2-(2,4,6-trichlorophenyl)pyrazol-3-one has a molecular weight of 435.33 g/mol, XLogP of 4.86, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dibromo-5-methyl-2-(2,4,6-trichlorophenyl)pyrazol-3-one is sourced from PubChem (CID 20788346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).