5-[3-(2,4-dimethylphenyl)-2-methylprop-2-enyl]sulfonyl-4-fluoro-1H-pyrazole

C15H17FN2O2S — CID 174313541

IUPAC5-[3-(2,4-dimethylphenyl)-2-methylprop-2-enyl]sulfonyl-4-fluoro-1H-pyrazole
SMILESCC(=Cc1ccc(C)cc1C)CS(=O)(=O)c1[nH]ncc1F
InChIInChI=1S/C15H17FN2O2S/c1-10-4-5-13(12(3)6-10)7-11(2)9-21(19,20)15-14(16)8-17-18-15/h4-8H,9H2,1-3H3,(H,17,18)
InChIKeyGTGZYFGTIHJPNU-UHFFFAOYSA-N
MW308.38 g/mol
LogP3.04
Rot. Bonds4

About 5-[3-(2,4-dimethylphenyl)-2-methylprop-2-enyl]sulfonyl-4-fluoro-1H-pyrazole

5-[3-(2,4-dimethylphenyl)-2-methylprop-2-enyl]sulfonyl-4-fluoro-1H-pyrazole (PubChem CID 174313541) has the molecular formula C15H17FN2O2S and a molecular weight of 308.38 g/mol. Its IUPAC name is 5-[3-(2,4-dimethylphenyl)-2-methylprop-2-enyl]sulfonyl-4-fluoro-1H-pyrazole.

Molecular Properties

Compound Name5-[3-(2,4-dimethylphenyl)-2-methylprop-2-enyl]sulfonyl-4-fluoro-1H-pyrazole
PubChem CID174313541
Molecular FormulaC15H17FN2O2S
Molecular Weight308.38 g/mol
Exact Mass308.10
IUPAC Name5-[3-(2,4-dimethylphenyl)-2-methylprop-2-enyl]sulfonyl-4-fluoro-1H-pyrazole
SMILESCC(=Cc1ccc(C)cc1C)CS(=O)(=O)c1[nH]ncc1F
InChIInChI=1S/C15H17FN2O2S/c1-10-4-5-13(12(3)6-10)7-11(2)9-21(19,20)15-14(16)8-17-18-15/h4-8H,9H2,1-3H3,(H,17,18)
InChIKeyGTGZYFGTIHJPNU-UHFFFAOYSA-N
XLogP3.04
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(2,4-dimethylphenyl)-2-methylprop-2-enyl]sulfonyl-4-fluoro-1H-pyrazole?
The IUPAC name of 5-[3-(2,4-dimethylphenyl)-2-methylprop-2-enyl]sulfonyl-4-fluoro-1H-pyrazole (CID 174313541) is 5-[3-(2,4-dimethylphenyl)-2-methylprop-2-enyl]sulfonyl-4-fluoro-1H-pyrazole.
What is the SMILES notation for 5-[3-(2,4-dimethylphenyl)-2-methylprop-2-enyl]sulfonyl-4-fluoro-1H-pyrazole?
The canonical SMILES for 5-[3-(2,4-dimethylphenyl)-2-methylprop-2-enyl]sulfonyl-4-fluoro-1H-pyrazole is CC(=Cc1ccc(C)cc1C)CS(=O)(=O)c1[nH]ncc1F.
What is the InChIKey of 5-[3-(2,4-dimethylphenyl)-2-methylprop-2-enyl]sulfonyl-4-fluoro-1H-pyrazole?
The InChIKey is GTGZYFGTIHJPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O2S/c1-10-4-5-13(12(3)6-10)7-11(2)9-21(19,20)15-14(16)8-17-18-15/h4-8H,9H2,1-3H3,(H,17,18).
What are the key properties of 5-[3-(2,4-dimethylphenyl)-2-methylprop-2-enyl]sulfonyl-4-fluoro-1H-pyrazole?
5-[3-(2,4-dimethylphenyl)-2-methylprop-2-enyl]sulfonyl-4-fluoro-1H-pyrazole has a molecular weight of 308.38 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2,4-dimethylphenyl)-2-methylprop-2-enyl]sulfonyl-4-fluoro-1H-pyrazole is sourced from PubChem (CID 174313541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).