3-acetamido-1-methylpyrazole-4-sulfonyl fluoride

C6H8FN3O3S — CID 138040656

IUPAC3-acetamido-1-methylpyrazole-4-sulfonyl fluoride
SMILESCC(=O)Nc1nn(C)cc1S(=O)(=O)F
InChIInChI=1S/C6H8FN3O3S/c1-4(11)8-6-5(14(7,12)13)3-10(2)9-6/h3H,1-2H3,(H,8,9,11)
InChIKeyLGCZUNOWFYBENJ-UHFFFAOYSA-N
MW221.21 g/mol
LogP0.04
Rot. Bonds2

About 3-acetamido-1-methylpyrazole-4-sulfonyl fluoride

3-acetamido-1-methylpyrazole-4-sulfonyl fluoride (PubChem CID 138040656) has the molecular formula C6H8FN3O3S and a molecular weight of 221.21 g/mol. Its IUPAC name is 3-acetamido-1-methylpyrazole-4-sulfonyl fluoride.

Molecular Properties

Compound Name3-acetamido-1-methylpyrazole-4-sulfonyl fluoride
PubChem CID138040656
Molecular FormulaC6H8FN3O3S
Molecular Weight221.21 g/mol
Exact Mass221.03
IUPAC Name3-acetamido-1-methylpyrazole-4-sulfonyl fluoride
SMILESCC(=O)Nc1nn(C)cc1S(=O)(=O)F
InChIInChI=1S/C6H8FN3O3S/c1-4(11)8-6-5(14(7,12)13)3-10(2)9-6/h3H,1-2H3,(H,8,9,11)
InChIKeyLGCZUNOWFYBENJ-UHFFFAOYSA-N
XLogP0.04
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-acetamido-1-methylpyrazole-4-sulfonyl fluoride?
The IUPAC name of 3-acetamido-1-methylpyrazole-4-sulfonyl fluoride (CID 138040656) is 3-acetamido-1-methylpyrazole-4-sulfonyl fluoride.
What is the SMILES notation for 3-acetamido-1-methylpyrazole-4-sulfonyl fluoride?
The canonical SMILES for 3-acetamido-1-methylpyrazole-4-sulfonyl fluoride is CC(=O)Nc1nn(C)cc1S(=O)(=O)F.
What is the InChIKey of 3-acetamido-1-methylpyrazole-4-sulfonyl fluoride?
The InChIKey is LGCZUNOWFYBENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8FN3O3S/c1-4(11)8-6-5(14(7,12)13)3-10(2)9-6/h3H,1-2H3,(H,8,9,11).
What are the key properties of 3-acetamido-1-methylpyrazole-4-sulfonyl fluoride?
3-acetamido-1-methylpyrazole-4-sulfonyl fluoride has a molecular weight of 221.21 g/mol, XLogP of 0.04, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-1-methylpyrazole-4-sulfonyl fluoride is sourced from PubChem (CID 138040656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).