N-[4-bromo-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]acetamide

C11H7BrCl3N3O2 — CID 12994776

IUPACN-[4-bromo-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]acetamide
SMILESCC(=O)NC1=NN(c2c(Cl)cc(Cl)cc2Cl)C(=O)C1Br
InChIInChI=1S/C11H7BrCl3N3O2/c1-4(19)16-10-8(12)11(20)18(17-10)9-6(14)2-5(13)3-7(9)15/h2-3,8H,1H3,(H,16,17,19)
InChIKeyNOSBYSIPCLTSEF-UHFFFAOYSA-N
MW399.46 g/mol
LogP3.21
Rot. Bonds1

About N-[4-bromo-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]acetamide

N-[4-bromo-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]acetamide (PubChem CID 12994776) has the molecular formula C11H7BrCl3N3O2 and a molecular weight of 399.46 g/mol. Its IUPAC name is N-[4-bromo-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]acetamide.

Molecular Properties

Compound NameN-[4-bromo-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]acetamide
PubChem CID12994776
Molecular FormulaC11H7BrCl3N3O2
Molecular Weight399.46 g/mol
Exact Mass396.88
IUPAC NameN-[4-bromo-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]acetamide
SMILESCC(=O)NC1=NN(c2c(Cl)cc(Cl)cc2Cl)C(=O)C1Br
InChIInChI=1S/C11H7BrCl3N3O2/c1-4(19)16-10-8(12)11(20)18(17-10)9-6(14)2-5(13)3-7(9)15/h2-3,8H,1H3,(H,16,17,19)
InChIKeyNOSBYSIPCLTSEF-UHFFFAOYSA-N
XLogP3.21
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 53.21
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-bromo-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]acetamide?
The IUPAC name of N-[4-bromo-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]acetamide (CID 12994776) is N-[4-bromo-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]acetamide.
What is the SMILES notation for N-[4-bromo-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]acetamide?
The canonical SMILES for N-[4-bromo-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]acetamide is CC(=O)NC1=NN(c2c(Cl)cc(Cl)cc2Cl)C(=O)C1Br.
What is the InChIKey of N-[4-bromo-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]acetamide?
The InChIKey is NOSBYSIPCLTSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrCl3N3O2/c1-4(19)16-10-8(12)11(20)18(17-10)9-6(14)2-5(13)3-7(9)15/h2-3,8H,1H3,(H,16,17,19).
What are the key properties of N-[4-bromo-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]acetamide?
N-[4-bromo-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]acetamide has a molecular weight of 399.46 g/mol, XLogP of 3.21, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]acetamide is sourced from PubChem (CID 12994776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).