3,5-dimethyl-1-(2,3,4-trichlorophenyl)sulfonylpyrazole

C11H9Cl3N2O2S — CID 881714

IUPAC3,5-dimethyl-1-(2,3,4-trichlorophenyl)sulfonylpyrazole
SMILESCc1cc(C)n(S(=O)(=O)c2ccc(Cl)c(Cl)c2Cl)n1
InChIInChI=1S/C11H9Cl3N2O2S/c1-6-5-7(2)16(15-6)19(17,18)9-4-3-8(12)10(13)11(9)14/h3-5H,1-2H3
InChIKeyDAEYAIVZSWAXRB-UHFFFAOYSA-N
MW339.63 g/mol
LogP3.70
Rot. Bonds2

About 3,5-dimethyl-1-(2,3,4-trichlorophenyl)sulfonylpyrazole

3,5-dimethyl-1-(2,3,4-trichlorophenyl)sulfonylpyrazole (PubChem CID 881714) has the molecular formula C11H9Cl3N2O2S and a molecular weight of 339.63 g/mol. Its IUPAC name is 3,5-dimethyl-1-(2,3,4-trichlorophenyl)sulfonylpyrazole.

Molecular Properties

Compound Name3,5-dimethyl-1-(2,3,4-trichlorophenyl)sulfonylpyrazole
PubChem CID881714
Molecular FormulaC11H9Cl3N2O2S
Molecular Weight339.63 g/mol
Exact Mass337.95
IUPAC Name3,5-dimethyl-1-(2,3,4-trichlorophenyl)sulfonylpyrazole
SMILESCc1cc(C)n(S(=O)(=O)c2ccc(Cl)c(Cl)c2Cl)n1
InChIInChI=1S/C11H9Cl3N2O2S/c1-6-5-7(2)16(15-6)19(17,18)9-4-3-8(12)10(13)11(9)14/h3-5H,1-2H3
InChIKeyDAEYAIVZSWAXRB-UHFFFAOYSA-N
XLogP3.70
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.63
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-(2,3,4-trichlorophenyl)sulfonylpyrazole?
The IUPAC name of 3,5-dimethyl-1-(2,3,4-trichlorophenyl)sulfonylpyrazole (CID 881714) is 3,5-dimethyl-1-(2,3,4-trichlorophenyl)sulfonylpyrazole.
What is the SMILES notation for 3,5-dimethyl-1-(2,3,4-trichlorophenyl)sulfonylpyrazole?
The canonical SMILES for 3,5-dimethyl-1-(2,3,4-trichlorophenyl)sulfonylpyrazole is Cc1cc(C)n(S(=O)(=O)c2ccc(Cl)c(Cl)c2Cl)n1.
What is the InChIKey of 3,5-dimethyl-1-(2,3,4-trichlorophenyl)sulfonylpyrazole?
The InChIKey is DAEYAIVZSWAXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl3N2O2S/c1-6-5-7(2)16(15-6)19(17,18)9-4-3-8(12)10(13)11(9)14/h3-5H,1-2H3.
What are the key properties of 3,5-dimethyl-1-(2,3,4-trichlorophenyl)sulfonylpyrazole?
3,5-dimethyl-1-(2,3,4-trichlorophenyl)sulfonylpyrazole has a molecular weight of 339.63 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-(2,3,4-trichlorophenyl)sulfonylpyrazole is sourced from PubChem (CID 881714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).