2,2,2-trichloro-1-(1-propan-2-ylpyrazol-4-yl)ethanone

C8H9Cl3N2O — CID 56760728

IUPAC2,2,2-trichloro-1-(1-propan-2-ylpyrazol-4-yl)ethanone
SMILESCC(C)n1cc(C(=O)C(Cl)(Cl)Cl)cn1
InChIInChI=1S/C8H9Cl3N2O/c1-5(2)13-4-6(3-12-13)7(14)8(9,10)11/h3-5H,1-2H3
InChIKeyQEXOPYYKGPUEMM-UHFFFAOYSA-N
MW255.53 g/mol
LogP3.02
Rot. Bonds2

About 2,2,2-trichloro-1-(1-propan-2-ylpyrazol-4-yl)ethanone

2,2,2-trichloro-1-(1-propan-2-ylpyrazol-4-yl)ethanone (PubChem CID 56760728) has the molecular formula C8H9Cl3N2O and a molecular weight of 255.53 g/mol. Its IUPAC name is 2,2,2-trichloro-1-(1-propan-2-ylpyrazol-4-yl)ethanone.

Molecular Properties

Compound Name2,2,2-trichloro-1-(1-propan-2-ylpyrazol-4-yl)ethanone
PubChem CID56760728
Molecular FormulaC8H9Cl3N2O
Molecular Weight255.53 g/mol
Exact Mass253.98
IUPAC Name2,2,2-trichloro-1-(1-propan-2-ylpyrazol-4-yl)ethanone
SMILESCC(C)n1cc(C(=O)C(Cl)(Cl)Cl)cn1
InChIInChI=1S/C8H9Cl3N2O/c1-5(2)13-4-6(3-12-13)7(14)8(9,10)11/h3-5H,1-2H3
InChIKeyQEXOPYYKGPUEMM-UHFFFAOYSA-N
XLogP3.02
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.53
LogP ≤ 53.02
H-Bond Donors ≤ 50
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 2,2,2-trichloro-1-(1-propan-2-ylpyrazol-4-yl)ethanone?
The IUPAC name of 2,2,2-trichloro-1-(1-propan-2-ylpyrazol-4-yl)ethanone (CID 56760728) is 2,2,2-trichloro-1-(1-propan-2-ylpyrazol-4-yl)ethanone.
What is the SMILES notation for 2,2,2-trichloro-1-(1-propan-2-ylpyrazol-4-yl)ethanone?
The canonical SMILES for 2,2,2-trichloro-1-(1-propan-2-ylpyrazol-4-yl)ethanone is CC(C)n1cc(C(=O)C(Cl)(Cl)Cl)cn1.
What is the InChIKey of 2,2,2-trichloro-1-(1-propan-2-ylpyrazol-4-yl)ethanone?
The InChIKey is QEXOPYYKGPUEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9Cl3N2O/c1-5(2)13-4-6(3-12-13)7(14)8(9,10)11/h3-5H,1-2H3.
What are the key properties of 2,2,2-trichloro-1-(1-propan-2-ylpyrazol-4-yl)ethanone?
2,2,2-trichloro-1-(1-propan-2-ylpyrazol-4-yl)ethanone has a molecular weight of 255.53 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-1-(1-propan-2-ylpyrazol-4-yl)ethanone is sourced from PubChem (CID 56760728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).