1-[2-(4-chlorophenyl)sulfonylethyl]-3,5-dimethylpyrazole

C13H15ClN2O2S — CID 2820492

IUPAC1-[2-(4-chlorophenyl)sulfonylethyl]-3,5-dimethylpyrazole
SMILESCc1cc(C)n(CCS(=O)(=O)c2ccc(Cl)cc2)n1
InChIInChI=1S/C13H15ClN2O2S/c1-10-9-11(2)16(15-10)7-8-19(17,18)13-5-3-12(14)4-6-13/h3-6,9H,7-8H2,1-2H3
InChIKeyTWMHQJAUHBBKNA-UHFFFAOYSA-N
MW298.80 g/mol
LogP2.63
Rot. Bonds4

About 1-[2-(4-chlorophenyl)sulfonylethyl]-3,5-dimethylpyrazole

1-[2-(4-chlorophenyl)sulfonylethyl]-3,5-dimethylpyrazole (PubChem CID 2820492) has the molecular formula C13H15ClN2O2S and a molecular weight of 298.80 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)sulfonylethyl]-3,5-dimethylpyrazole.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)sulfonylethyl]-3,5-dimethylpyrazole
PubChem CID2820492
Molecular FormulaC13H15ClN2O2S
Molecular Weight298.80 g/mol
Exact Mass298.05
IUPAC Name1-[2-(4-chlorophenyl)sulfonylethyl]-3,5-dimethylpyrazole
SMILESCc1cc(C)n(CCS(=O)(=O)c2ccc(Cl)cc2)n1
InChIInChI=1S/C13H15ClN2O2S/c1-10-9-11(2)16(15-10)7-8-19(17,18)13-5-3-12(14)4-6-13/h3-6,9H,7-8H2,1-2H3
InChIKeyTWMHQJAUHBBKNA-UHFFFAOYSA-N
XLogP2.63
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.80
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)sulfonylethyl]-3,5-dimethylpyrazole?
The IUPAC name of 1-[2-(4-chlorophenyl)sulfonylethyl]-3,5-dimethylpyrazole (CID 2820492) is 1-[2-(4-chlorophenyl)sulfonylethyl]-3,5-dimethylpyrazole.
What is the SMILES notation for 1-[2-(4-chlorophenyl)sulfonylethyl]-3,5-dimethylpyrazole?
The canonical SMILES for 1-[2-(4-chlorophenyl)sulfonylethyl]-3,5-dimethylpyrazole is Cc1cc(C)n(CCS(=O)(=O)c2ccc(Cl)cc2)n1.
What is the InChIKey of 1-[2-(4-chlorophenyl)sulfonylethyl]-3,5-dimethylpyrazole?
The InChIKey is TWMHQJAUHBBKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O2S/c1-10-9-11(2)16(15-10)7-8-19(17,18)13-5-3-12(14)4-6-13/h3-6,9H,7-8H2,1-2H3.
What are the key properties of 1-[2-(4-chlorophenyl)sulfonylethyl]-3,5-dimethylpyrazole?
1-[2-(4-chlorophenyl)sulfonylethyl]-3,5-dimethylpyrazole has a molecular weight of 298.80 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)sulfonylethyl]-3,5-dimethylpyrazole is sourced from PubChem (CID 2820492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).