3,5-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-pyrazole-4-sulfonamide

C8H12F3N3O2S2 — CID 103914900

IUPAC3,5-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-pyrazole-4-sulfonamide
SMILESCc1n[nH]c(C)c1S(=O)(=O)NCCSC(F)(F)F
InChIInChI=1S/C8H12F3N3O2S2/c1-5-7(6(2)14-13-5)18(15,16)12-3-4-17-8(9,10)11/h12H,3-4H2,1-2H3,(H,13,14)
InChIKeyZPDCXDWJNOFYRS-UHFFFAOYSA-N
MW303.33 g/mol
LogP1.56
Rot. Bonds5

About 3,5-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-pyrazole-4-sulfonamide

3,5-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-pyrazole-4-sulfonamide (PubChem CID 103914900) has the molecular formula C8H12F3N3O2S2 and a molecular weight of 303.33 g/mol. Its IUPAC name is 3,5-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-pyrazole-4-sulfonamide.

Molecular Properties

Compound Name3,5-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-pyrazole-4-sulfonamide
PubChem CID103914900
Molecular FormulaC8H12F3N3O2S2
Molecular Weight303.33 g/mol
Exact Mass303.03
IUPAC Name3,5-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-pyrazole-4-sulfonamide
SMILESCc1n[nH]c(C)c1S(=O)(=O)NCCSC(F)(F)F
InChIInChI=1S/C8H12F3N3O2S2/c1-5-7(6(2)14-13-5)18(15,16)12-3-4-17-8(9,10)11/h12H,3-4H2,1-2H3,(H,13,14)
InChIKeyZPDCXDWJNOFYRS-UHFFFAOYSA-N
XLogP1.56
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-pyrazole-4-sulfonamide?
The IUPAC name of 3,5-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-pyrazole-4-sulfonamide (CID 103914900) is 3,5-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-pyrazole-4-sulfonamide.
What is the SMILES notation for 3,5-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-pyrazole-4-sulfonamide?
The canonical SMILES for 3,5-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-pyrazole-4-sulfonamide is Cc1n[nH]c(C)c1S(=O)(=O)NCCSC(F)(F)F.
What is the InChIKey of 3,5-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-pyrazole-4-sulfonamide?
The InChIKey is ZPDCXDWJNOFYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3O2S2/c1-5-7(6(2)14-13-5)18(15,16)12-3-4-17-8(9,10)11/h12H,3-4H2,1-2H3,(H,13,14).
What are the key properties of 3,5-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-pyrazole-4-sulfonamide?
3,5-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-pyrazole-4-sulfonamide has a molecular weight of 303.33 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-pyrazole-4-sulfonamide is sourced from PubChem (CID 103914900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).