1H-pyrazole;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

C5H5F6N3O4S2 — CID 171930364

IUPAC1H-pyrazole;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESO=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F.c1cn[nH]c1
InChIInChI=1S/C3H4N2.C2HF6NO4S2/c1-2-4-5-3-1;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h1-3H,(H,4,5);9H
InChIKeyFYHUUDYCKWNUOI-UHFFFAOYSA-N
MW349.23 g/mol
LogP0.68
Rot. Bonds2

About 1H-pyrazole;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

1H-pyrazole;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (PubChem CID 171930364) has the molecular formula C5H5F6N3O4S2 and a molecular weight of 349.23 g/mol. Its IUPAC name is 1H-pyrazole;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.

Molecular Properties

Compound Name1H-pyrazole;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
PubChem CID171930364
Molecular FormulaC5H5F6N3O4S2
Molecular Weight349.23 g/mol
Exact Mass348.96
IUPAC Name1H-pyrazole;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESO=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F.c1cn[nH]c1
InChIInChI=1S/C3H4N2.C2HF6NO4S2/c1-2-4-5-3-1;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h1-3H,(H,4,5);9H
InChIKeyFYHUUDYCKWNUOI-UHFFFAOYSA-N
XLogP0.68
TPSA108.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1H-pyrazole;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The IUPAC name of 1H-pyrazole;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (CID 171930364) is 1H-pyrazole;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.
What is the SMILES notation for 1H-pyrazole;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The canonical SMILES for 1H-pyrazole;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F.c1cn[nH]c1.
What is the InChIKey of 1H-pyrazole;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The InChIKey is FYHUUDYCKWNUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4N2.C2HF6NO4S2/c1-2-4-5-3-1;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h1-3H,(H,4,5);9H.
What are the key properties of 1H-pyrazole;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
1H-pyrazole;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide has a molecular weight of 349.23 g/mol, XLogP of 0.68, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrazole;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is sourced from PubChem (CID 171930364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).