5-[2-[(2-ethylphenyl)methylidene]butylsulfonyl]-4-fluoro-1H-pyrazole

C16H19FN2O2S — CID 174315594

IUPAC5-[2-[(2-ethylphenyl)methylidene]butylsulfonyl]-4-fluoro-1H-pyrazole
SMILESCCC(=Cc1ccccc1CC)CS(=O)(=O)c1[nH]ncc1F
InChIInChI=1S/C16H19FN2O2S/c1-3-12(9-14-8-6-5-7-13(14)4-2)11-22(20,21)16-15(17)10-18-19-16/h5-10H,3-4,11H2,1-2H3,(H,18,19)
InChIKeyGESBQXSYIPSSEJ-UHFFFAOYSA-N
MW322.41 g/mol
LogP3.38
Rot. Bonds6

About 5-[2-[(2-ethylphenyl)methylidene]butylsulfonyl]-4-fluoro-1H-pyrazole

5-[2-[(2-ethylphenyl)methylidene]butylsulfonyl]-4-fluoro-1H-pyrazole (PubChem CID 174315594) has the molecular formula C16H19FN2O2S and a molecular weight of 322.41 g/mol. Its IUPAC name is 5-[2-[(2-ethylphenyl)methylidene]butylsulfonyl]-4-fluoro-1H-pyrazole.

Molecular Properties

Compound Name5-[2-[(2-ethylphenyl)methylidene]butylsulfonyl]-4-fluoro-1H-pyrazole
PubChem CID174315594
Molecular FormulaC16H19FN2O2S
Molecular Weight322.41 g/mol
Exact Mass322.12
IUPAC Name5-[2-[(2-ethylphenyl)methylidene]butylsulfonyl]-4-fluoro-1H-pyrazole
SMILESCCC(=Cc1ccccc1CC)CS(=O)(=O)c1[nH]ncc1F
InChIInChI=1S/C16H19FN2O2S/c1-3-12(9-14-8-6-5-7-13(14)4-2)11-22(20,21)16-15(17)10-18-19-16/h5-10H,3-4,11H2,1-2H3,(H,18,19)
InChIKeyGESBQXSYIPSSEJ-UHFFFAOYSA-N
XLogP3.38
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2-ethylphenyl)methylidene]butylsulfonyl]-4-fluoro-1H-pyrazole?
The IUPAC name of 5-[2-[(2-ethylphenyl)methylidene]butylsulfonyl]-4-fluoro-1H-pyrazole (CID 174315594) is 5-[2-[(2-ethylphenyl)methylidene]butylsulfonyl]-4-fluoro-1H-pyrazole.
What is the SMILES notation for 5-[2-[(2-ethylphenyl)methylidene]butylsulfonyl]-4-fluoro-1H-pyrazole?
The canonical SMILES for 5-[2-[(2-ethylphenyl)methylidene]butylsulfonyl]-4-fluoro-1H-pyrazole is CCC(=Cc1ccccc1CC)CS(=O)(=O)c1[nH]ncc1F.
What is the InChIKey of 5-[2-[(2-ethylphenyl)methylidene]butylsulfonyl]-4-fluoro-1H-pyrazole?
The InChIKey is GESBQXSYIPSSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O2S/c1-3-12(9-14-8-6-5-7-13(14)4-2)11-22(20,21)16-15(17)10-18-19-16/h5-10H,3-4,11H2,1-2H3,(H,18,19).
What are the key properties of 5-[2-[(2-ethylphenyl)methylidene]butylsulfonyl]-4-fluoro-1H-pyrazole?
5-[2-[(2-ethylphenyl)methylidene]butylsulfonyl]-4-fluoro-1H-pyrazole has a molecular weight of 322.41 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(2-ethylphenyl)methylidene]butylsulfonyl]-4-fluoro-1H-pyrazole is sourced from PubChem (CID 174315594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).