1,1,1-trifluoro-N-(1H-pyrazol-4-ylmethyl)methanesulfonamide

C5H6F3N3O2S — CID 61003526

IUPAC1,1,1-trifluoro-N-(1H-pyrazol-4-ylmethyl)methanesulfonamide
SMILESO=S(=O)(NCc1cn[nH]c1)C(F)(F)F
InChIInChI=1S/C5H6F3N3O2S/c6-5(7,8)14(12,13)11-3-4-1-9-10-2-4/h1-2,11H,3H2,(H,9,10)
InChIKeyAQAQEFVWERGAFR-UHFFFAOYSA-N
MW229.18 g/mol
LogP0.35
Rot. Bonds3

About 1,1,1-trifluoro-N-(1H-pyrazol-4-ylmethyl)methanesulfonamide

1,1,1-trifluoro-N-(1H-pyrazol-4-ylmethyl)methanesulfonamide (PubChem CID 61003526) has the molecular formula C5H6F3N3O2S and a molecular weight of 229.18 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-(1H-pyrazol-4-ylmethyl)methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-(1H-pyrazol-4-ylmethyl)methanesulfonamide
PubChem CID61003526
Molecular FormulaC5H6F3N3O2S
Molecular Weight229.18 g/mol
Exact Mass229.01
IUPAC Name1,1,1-trifluoro-N-(1H-pyrazol-4-ylmethyl)methanesulfonamide
SMILESO=S(=O)(NCc1cn[nH]c1)C(F)(F)F
InChIInChI=1S/C5H6F3N3O2S/c6-5(7,8)14(12,13)11-3-4-1-9-10-2-4/h1-2,11H,3H2,(H,9,10)
InChIKeyAQAQEFVWERGAFR-UHFFFAOYSA-N
XLogP0.35
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.18
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-(1H-pyrazol-4-ylmethyl)methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-(1H-pyrazol-4-ylmethyl)methanesulfonamide (CID 61003526) is 1,1,1-trifluoro-N-(1H-pyrazol-4-ylmethyl)methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-(1H-pyrazol-4-ylmethyl)methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-(1H-pyrazol-4-ylmethyl)methanesulfonamide is O=S(=O)(NCc1cn[nH]c1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-(1H-pyrazol-4-ylmethyl)methanesulfonamide?
The InChIKey is AQAQEFVWERGAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F3N3O2S/c6-5(7,8)14(12,13)11-3-4-1-9-10-2-4/h1-2,11H,3H2,(H,9,10).
What are the key properties of 1,1,1-trifluoro-N-(1H-pyrazol-4-ylmethyl)methanesulfonamide?
1,1,1-trifluoro-N-(1H-pyrazol-4-ylmethyl)methanesulfonamide has a molecular weight of 229.18 g/mol, XLogP of 0.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-(1H-pyrazol-4-ylmethyl)methanesulfonamide is sourced from PubChem (CID 61003526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).