N-[4,4-dibromo-5-oxo-1-(2,4,6-trichlorophenyl)pyrazol-3-yl]-2,2-dimethylpropanamide

C14H12Br2Cl3N3O2 — CID 3772396

IUPACN-[4,4-dibromo-5-oxo-1-(2,4,6-trichlorophenyl)pyrazol-3-yl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NC1=NN(c2c(Cl)cc(Cl)cc2Cl)C(=O)C1(Br)Br
InChIInChI=1S/C14H12Br2Cl3N3O2/c1-13(2,3)11(23)20-10-14(15,16)12(24)22(21-10)9-7(18)4-6(17)5-8(9)19/h4-5H,1-3H3,(H,20,21,23)
InChIKeyQQWIRUZBGPQNCB-UHFFFAOYSA-N
MW520.44 g/mol
LogP4.96
Rot. Bonds1

About N-[4,4-dibromo-5-oxo-1-(2,4,6-trichlorophenyl)pyrazol-3-yl]-2,2-dimethylpropanamide

N-[4,4-dibromo-5-oxo-1-(2,4,6-trichlorophenyl)pyrazol-3-yl]-2,2-dimethylpropanamide (PubChem CID 3772396) has the molecular formula C14H12Br2Cl3N3O2 and a molecular weight of 520.44 g/mol. Its IUPAC name is N-[4,4-dibromo-5-oxo-1-(2,4,6-trichlorophenyl)pyrazol-3-yl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[4,4-dibromo-5-oxo-1-(2,4,6-trichlorophenyl)pyrazol-3-yl]-2,2-dimethylpropanamide
PubChem CID3772396
Molecular FormulaC14H12Br2Cl3N3O2
Molecular Weight520.44 g/mol
Exact Mass516.84
IUPAC NameN-[4,4-dibromo-5-oxo-1-(2,4,6-trichlorophenyl)pyrazol-3-yl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NC1=NN(c2c(Cl)cc(Cl)cc2Cl)C(=O)C1(Br)Br
InChIInChI=1S/C14H12Br2Cl3N3O2/c1-13(2,3)11(23)20-10-14(15,16)12(24)22(21-10)9-7(18)4-6(17)5-8(9)19/h4-5H,1-3H3,(H,20,21,23)
InChIKeyQQWIRUZBGPQNCB-UHFFFAOYSA-N
XLogP4.96
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.44
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-[4,4-dibromo-5-oxo-1-(2,4,6-trichlorophenyl)pyrazol-3-yl]-2,2-dimethylpropanamide?
The IUPAC name of N-[4,4-dibromo-5-oxo-1-(2,4,6-trichlorophenyl)pyrazol-3-yl]-2,2-dimethylpropanamide (CID 3772396) is N-[4,4-dibromo-5-oxo-1-(2,4,6-trichlorophenyl)pyrazol-3-yl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[4,4-dibromo-5-oxo-1-(2,4,6-trichlorophenyl)pyrazol-3-yl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[4,4-dibromo-5-oxo-1-(2,4,6-trichlorophenyl)pyrazol-3-yl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)NC1=NN(c2c(Cl)cc(Cl)cc2Cl)C(=O)C1(Br)Br.
What is the InChIKey of N-[4,4-dibromo-5-oxo-1-(2,4,6-trichlorophenyl)pyrazol-3-yl]-2,2-dimethylpropanamide?
The InChIKey is QQWIRUZBGPQNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2Cl3N3O2/c1-13(2,3)11(23)20-10-14(15,16)12(24)22(21-10)9-7(18)4-6(17)5-8(9)19/h4-5H,1-3H3,(H,20,21,23).
What are the key properties of N-[4,4-dibromo-5-oxo-1-(2,4,6-trichlorophenyl)pyrazol-3-yl]-2,2-dimethylpropanamide?
N-[4,4-dibromo-5-oxo-1-(2,4,6-trichlorophenyl)pyrazol-3-yl]-2,2-dimethylpropanamide has a molecular weight of 520.44 g/mol, XLogP of 4.96, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,4-dibromo-5-oxo-1-(2,4,6-trichlorophenyl)pyrazol-3-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 3772396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).