1-[5-methyl-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]ethanone

C12H9Cl3N2O — CID 2805459

IUPAC1-[5-methyl-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]ethanone
SMILESCC(=O)c1cnn(-c2c(Cl)cc(Cl)cc2Cl)c1C
InChIInChI=1S/C12H9Cl3N2O/c1-6-9(7(2)18)5-16-17(6)12-10(14)3-8(13)4-11(12)15/h3-5H,1-2H3
InChIKeyBYUALARVKBHBRF-UHFFFAOYSA-N
MW303.58 g/mol
LogP4.34
Rot. Bonds2

About 1-[5-methyl-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]ethanone

1-[5-methyl-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]ethanone (PubChem CID 2805459) has the molecular formula C12H9Cl3N2O and a molecular weight of 303.58 g/mol. Its IUPAC name is 1-[5-methyl-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[5-methyl-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]ethanone
PubChem CID2805459
Molecular FormulaC12H9Cl3N2O
Molecular Weight303.58 g/mol
Exact Mass301.98
IUPAC Name1-[5-methyl-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]ethanone
SMILESCC(=O)c1cnn(-c2c(Cl)cc(Cl)cc2Cl)c1C
InChIInChI=1S/C12H9Cl3N2O/c1-6-9(7(2)18)5-16-17(6)12-10(14)3-8(13)4-11(12)15/h3-5H,1-2H3
InChIKeyBYUALARVKBHBRF-UHFFFAOYSA-N
XLogP4.34
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.58
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-methyl-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]ethanone?
The IUPAC name of 1-[5-methyl-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]ethanone (CID 2805459) is 1-[5-methyl-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]ethanone.
What is the SMILES notation for 1-[5-methyl-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]ethanone?
The canonical SMILES for 1-[5-methyl-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]ethanone is CC(=O)c1cnn(-c2c(Cl)cc(Cl)cc2Cl)c1C.
What is the InChIKey of 1-[5-methyl-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]ethanone?
The InChIKey is BYUALARVKBHBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl3N2O/c1-6-9(7(2)18)5-16-17(6)12-10(14)3-8(13)4-11(12)15/h3-5H,1-2H3.
What are the key properties of 1-[5-methyl-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]ethanone?
1-[5-methyl-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]ethanone has a molecular weight of 303.58 g/mol, XLogP of 4.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-methyl-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]ethanone is sourced from PubChem (CID 2805459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).