4,4,4-trifluoro-N-(1H-pyrazol-5-ylmethyl)butane-1-sulfonamide

C8H12F3N3O2S — CID 83060131

IUPAC4,4,4-trifluoro-N-(1H-pyrazol-5-ylmethyl)butane-1-sulfonamide
SMILESO=S(=O)(CCCC(F)(F)F)NCc1ccn[nH]1
InChIInChI=1S/C8H12F3N3O2S/c9-8(10,11)3-1-5-17(15,16)13-6-7-2-4-12-14-7/h2,4,13H,1,3,5-6H2,(H,12,14)
InChIKeyGLGCSSHTIBQIGJ-UHFFFAOYSA-N
MW271.26 g/mol
LogP1.17
Rot. Bonds6

About 4,4,4-trifluoro-N-(1H-pyrazol-5-ylmethyl)butane-1-sulfonamide

4,4,4-trifluoro-N-(1H-pyrazol-5-ylmethyl)butane-1-sulfonamide (PubChem CID 83060131) has the molecular formula C8H12F3N3O2S and a molecular weight of 271.26 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-(1H-pyrazol-5-ylmethyl)butane-1-sulfonamide.

Molecular Properties

Compound Name4,4,4-trifluoro-N-(1H-pyrazol-5-ylmethyl)butane-1-sulfonamide
PubChem CID83060131
Molecular FormulaC8H12F3N3O2S
Molecular Weight271.26 g/mol
Exact Mass271.06
IUPAC Name4,4,4-trifluoro-N-(1H-pyrazol-5-ylmethyl)butane-1-sulfonamide
SMILESO=S(=O)(CCCC(F)(F)F)NCc1ccn[nH]1
InChIInChI=1S/C8H12F3N3O2S/c9-8(10,11)3-1-5-17(15,16)13-6-7-2-4-12-14-7/h2,4,13H,1,3,5-6H2,(H,12,14)
InChIKeyGLGCSSHTIBQIGJ-UHFFFAOYSA-N
XLogP1.17
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.26
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-(1H-pyrazol-5-ylmethyl)butane-1-sulfonamide?
The IUPAC name of 4,4,4-trifluoro-N-(1H-pyrazol-5-ylmethyl)butane-1-sulfonamide (CID 83060131) is 4,4,4-trifluoro-N-(1H-pyrazol-5-ylmethyl)butane-1-sulfonamide.
What is the SMILES notation for 4,4,4-trifluoro-N-(1H-pyrazol-5-ylmethyl)butane-1-sulfonamide?
The canonical SMILES for 4,4,4-trifluoro-N-(1H-pyrazol-5-ylmethyl)butane-1-sulfonamide is O=S(=O)(CCCC(F)(F)F)NCc1ccn[nH]1.
What is the InChIKey of 4,4,4-trifluoro-N-(1H-pyrazol-5-ylmethyl)butane-1-sulfonamide?
The InChIKey is GLGCSSHTIBQIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3O2S/c9-8(10,11)3-1-5-17(15,16)13-6-7-2-4-12-14-7/h2,4,13H,1,3,5-6H2,(H,12,14).
What are the key properties of 4,4,4-trifluoro-N-(1H-pyrazol-5-ylmethyl)butane-1-sulfonamide?
4,4,4-trifluoro-N-(1H-pyrazol-5-ylmethyl)butane-1-sulfonamide has a molecular weight of 271.26 g/mol, XLogP of 1.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-(1H-pyrazol-5-ylmethyl)butane-1-sulfonamide is sourced from PubChem (CID 83060131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).