4-fluoro-1-propan-2-ylpyrazole-3-sulfonamide;1-propan-2-ylpyrazole-3-sulfonamide

C12H21FN6O4S2 — CID 165090896

IUPAC4-fluoro-1-propan-2-ylpyrazole-3-sulfonamide;1-propan-2-ylpyrazole-3-sulfonamide
SMILESCC(C)n1cc(F)c(S(N)(=O)=O)n1.CC(C)n1ccc(S(N)(=O)=O)n1
InChIInChI=1S/C6H10FN3O2S.C6H11N3O2S/c1-4(2)10-3-5(7)6(9-10)13(8,11)12;1-5(2)9-4-3-6(8-9)12(7,10)11/h3-4H,1-2H3,(H2,8,11,12);3-5H,1-2H3,(H2,7,10,11)
InChIKeyWRKBGLBKERVCMV-UHFFFAOYSA-N
MW396.47 g/mol
LogP0.36
Rot. Bonds4

About 4-fluoro-1-propan-2-ylpyrazole-3-sulfonamide;1-propan-2-ylpyrazole-3-sulfonamide

4-fluoro-1-propan-2-ylpyrazole-3-sulfonamide;1-propan-2-ylpyrazole-3-sulfonamide (PubChem CID 165090896) has the molecular formula C12H21FN6O4S2 and a molecular weight of 396.47 g/mol. Its IUPAC name is 4-fluoro-1-propan-2-ylpyrazole-3-sulfonamide;1-propan-2-ylpyrazole-3-sulfonamide.

Molecular Properties

Compound Name4-fluoro-1-propan-2-ylpyrazole-3-sulfonamide;1-propan-2-ylpyrazole-3-sulfonamide
PubChem CID165090896
Molecular FormulaC12H21FN6O4S2
Molecular Weight396.47 g/mol
Exact Mass396.10
IUPAC Name4-fluoro-1-propan-2-ylpyrazole-3-sulfonamide;1-propan-2-ylpyrazole-3-sulfonamide
SMILESCC(C)n1cc(F)c(S(N)(=O)=O)n1.CC(C)n1ccc(S(N)(=O)=O)n1
InChIInChI=1S/C6H10FN3O2S.C6H11N3O2S/c1-4(2)10-3-5(7)6(9-10)13(8,11)12;1-5(2)9-4-3-6(8-9)12(7,10)11/h3-4H,1-2H3,(H2,8,11,12);3-5H,1-2H3,(H2,7,10,11)
InChIKeyWRKBGLBKERVCMV-UHFFFAOYSA-N
XLogP0.36
TPSA155.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-propan-2-ylpyrazole-3-sulfonamide;1-propan-2-ylpyrazole-3-sulfonamide?
The IUPAC name of 4-fluoro-1-propan-2-ylpyrazole-3-sulfonamide;1-propan-2-ylpyrazole-3-sulfonamide (CID 165090896) is 4-fluoro-1-propan-2-ylpyrazole-3-sulfonamide;1-propan-2-ylpyrazole-3-sulfonamide.
What is the SMILES notation for 4-fluoro-1-propan-2-ylpyrazole-3-sulfonamide;1-propan-2-ylpyrazole-3-sulfonamide?
The canonical SMILES for 4-fluoro-1-propan-2-ylpyrazole-3-sulfonamide;1-propan-2-ylpyrazole-3-sulfonamide is CC(C)n1cc(F)c(S(N)(=O)=O)n1.CC(C)n1ccc(S(N)(=O)=O)n1.
What is the InChIKey of 4-fluoro-1-propan-2-ylpyrazole-3-sulfonamide;1-propan-2-ylpyrazole-3-sulfonamide?
The InChIKey is WRKBGLBKERVCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10FN3O2S.C6H11N3O2S/c1-4(2)10-3-5(7)6(9-10)13(8,11)12;1-5(2)9-4-3-6(8-9)12(7,10)11/h3-4H,1-2H3,(H2,8,11,12);3-5H,1-2H3,(H2,7,10,11).
What are the key properties of 4-fluoro-1-propan-2-ylpyrazole-3-sulfonamide;1-propan-2-ylpyrazole-3-sulfonamide?
4-fluoro-1-propan-2-ylpyrazole-3-sulfonamide;1-propan-2-ylpyrazole-3-sulfonamide has a molecular weight of 396.47 g/mol, XLogP of 0.36, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-propan-2-ylpyrazole-3-sulfonamide;1-propan-2-ylpyrazole-3-sulfonamide is sourced from PubChem (CID 165090896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).