1-[3-fluoro-4-(4-methylsulfonylpyrazol-1-yl)phenyl]ethanamine

C12H14FN3O2S — CID 165477513

IUPAC1-[3-fluoro-4-(4-methylsulfonylpyrazol-1-yl)phenyl]ethanamine
SMILESCC(N)c1ccc(-n2cc(S(C)(=O)=O)cn2)c(F)c1
InChIInChI=1S/C12H14FN3O2S/c1-8(14)9-3-4-12(11(13)5-9)16-7-10(6-15-16)19(2,17)18/h3-8H,14H2,1-2H3
InChIKeyCYIYQWPFOAUDHG-UHFFFAOYSA-N
MW283.33 g/mol
LogP1.43
Rot. Bonds3

About 1-[3-fluoro-4-(4-methylsulfonylpyrazol-1-yl)phenyl]ethanamine

1-[3-fluoro-4-(4-methylsulfonylpyrazol-1-yl)phenyl]ethanamine (PubChem CID 165477513) has the molecular formula C12H14FN3O2S and a molecular weight of 283.33 g/mol. Its IUPAC name is 1-[3-fluoro-4-(4-methylsulfonylpyrazol-1-yl)phenyl]ethanamine.

Molecular Properties

Compound Name1-[3-fluoro-4-(4-methylsulfonylpyrazol-1-yl)phenyl]ethanamine
PubChem CID165477513
Molecular FormulaC12H14FN3O2S
Molecular Weight283.33 g/mol
Exact Mass283.08
IUPAC Name1-[3-fluoro-4-(4-methylsulfonylpyrazol-1-yl)phenyl]ethanamine
SMILESCC(N)c1ccc(-n2cc(S(C)(=O)=O)cn2)c(F)c1
InChIInChI=1S/C12H14FN3O2S/c1-8(14)9-3-4-12(11(13)5-9)16-7-10(6-15-16)19(2,17)18/h3-8H,14H2,1-2H3
InChIKeyCYIYQWPFOAUDHG-UHFFFAOYSA-N
XLogP1.43
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-(4-methylsulfonylpyrazol-1-yl)phenyl]ethanamine?
The IUPAC name of 1-[3-fluoro-4-(4-methylsulfonylpyrazol-1-yl)phenyl]ethanamine (CID 165477513) is 1-[3-fluoro-4-(4-methylsulfonylpyrazol-1-yl)phenyl]ethanamine.
What is the SMILES notation for 1-[3-fluoro-4-(4-methylsulfonylpyrazol-1-yl)phenyl]ethanamine?
The canonical SMILES for 1-[3-fluoro-4-(4-methylsulfonylpyrazol-1-yl)phenyl]ethanamine is CC(N)c1ccc(-n2cc(S(C)(=O)=O)cn2)c(F)c1.
What is the InChIKey of 1-[3-fluoro-4-(4-methylsulfonylpyrazol-1-yl)phenyl]ethanamine?
The InChIKey is CYIYQWPFOAUDHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O2S/c1-8(14)9-3-4-12(11(13)5-9)16-7-10(6-15-16)19(2,17)18/h3-8H,14H2,1-2H3.
What are the key properties of 1-[3-fluoro-4-(4-methylsulfonylpyrazol-1-yl)phenyl]ethanamine?
1-[3-fluoro-4-(4-methylsulfonylpyrazol-1-yl)phenyl]ethanamine has a molecular weight of 283.33 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-(4-methylsulfonylpyrazol-1-yl)phenyl]ethanamine is sourced from PubChem (CID 165477513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).