1-(3-ethoxy-4-fluorophenyl)sulfonyl-3,5-dimethylpyrazole

C13H15FN2O3S — CID 935529

IUPAC1-(3-ethoxy-4-fluorophenyl)sulfonyl-3,5-dimethylpyrazole
SMILESCCOc1cc(S(=O)(=O)n2nc(C)cc2C)ccc1F
InChIInChI=1S/C13H15FN2O3S/c1-4-19-13-8-11(5-6-12(13)14)20(17,18)16-10(3)7-9(2)15-16/h5-8H,4H2,1-3H3
InChIKeySUXRKOOGMBWAFB-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.27
Rot. Bonds4

About 1-(3-ethoxy-4-fluorophenyl)sulfonyl-3,5-dimethylpyrazole

1-(3-ethoxy-4-fluorophenyl)sulfonyl-3,5-dimethylpyrazole (PubChem CID 935529) has the molecular formula C13H15FN2O3S and a molecular weight of 298.34 g/mol. Its IUPAC name is 1-(3-ethoxy-4-fluorophenyl)sulfonyl-3,5-dimethylpyrazole.

Molecular Properties

Compound Name1-(3-ethoxy-4-fluorophenyl)sulfonyl-3,5-dimethylpyrazole
PubChem CID935529
Molecular FormulaC13H15FN2O3S
Molecular Weight298.34 g/mol
Exact Mass298.08
IUPAC Name1-(3-ethoxy-4-fluorophenyl)sulfonyl-3,5-dimethylpyrazole
SMILESCCOc1cc(S(=O)(=O)n2nc(C)cc2C)ccc1F
InChIInChI=1S/C13H15FN2O3S/c1-4-19-13-8-11(5-6-12(13)14)20(17,18)16-10(3)7-9(2)15-16/h5-8H,4H2,1-3H3
InChIKeySUXRKOOGMBWAFB-UHFFFAOYSA-N
XLogP2.27
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxy-4-fluorophenyl)sulfonyl-3,5-dimethylpyrazole?
The IUPAC name of 1-(3-ethoxy-4-fluorophenyl)sulfonyl-3,5-dimethylpyrazole (CID 935529) is 1-(3-ethoxy-4-fluorophenyl)sulfonyl-3,5-dimethylpyrazole.
What is the SMILES notation for 1-(3-ethoxy-4-fluorophenyl)sulfonyl-3,5-dimethylpyrazole?
The canonical SMILES for 1-(3-ethoxy-4-fluorophenyl)sulfonyl-3,5-dimethylpyrazole is CCOc1cc(S(=O)(=O)n2nc(C)cc2C)ccc1F.
What is the InChIKey of 1-(3-ethoxy-4-fluorophenyl)sulfonyl-3,5-dimethylpyrazole?
The InChIKey is SUXRKOOGMBWAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O3S/c1-4-19-13-8-11(5-6-12(13)14)20(17,18)16-10(3)7-9(2)15-16/h5-8H,4H2,1-3H3.
What are the key properties of 1-(3-ethoxy-4-fluorophenyl)sulfonyl-3,5-dimethylpyrazole?
1-(3-ethoxy-4-fluorophenyl)sulfonyl-3,5-dimethylpyrazole has a molecular weight of 298.34 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxy-4-fluorophenyl)sulfonyl-3,5-dimethylpyrazole is sourced from PubChem (CID 935529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).