5-methyl-N-(4,4,4-trifluorobutyl)-1H-pyrazole-4-sulfonamide

C8H12F3N3O2S — CID 79040811

IUPAC5-methyl-N-(4,4,4-trifluorobutyl)-1H-pyrazole-4-sulfonamide
SMILESCc1[nH]ncc1S(=O)(=O)NCCCC(F)(F)F
InChIInChI=1S/C8H12F3N3O2S/c1-6-7(5-12-14-6)17(15,16)13-4-2-3-8(9,10)11/h5,13H,2-4H2,1H3,(H,12,14)
InChIKeyHZVPFNWIAXTYCP-UHFFFAOYSA-N
MW271.26 g/mol
LogP1.34
Rot. Bonds5

About 5-methyl-N-(4,4,4-trifluorobutyl)-1H-pyrazole-4-sulfonamide

5-methyl-N-(4,4,4-trifluorobutyl)-1H-pyrazole-4-sulfonamide (PubChem CID 79040811) has the molecular formula C8H12F3N3O2S and a molecular weight of 271.26 g/mol. Its IUPAC name is 5-methyl-N-(4,4,4-trifluorobutyl)-1H-pyrazole-4-sulfonamide.

Molecular Properties

Compound Name5-methyl-N-(4,4,4-trifluorobutyl)-1H-pyrazole-4-sulfonamide
PubChem CID79040811
Molecular FormulaC8H12F3N3O2S
Molecular Weight271.26 g/mol
Exact Mass271.06
IUPAC Name5-methyl-N-(4,4,4-trifluorobutyl)-1H-pyrazole-4-sulfonamide
SMILESCc1[nH]ncc1S(=O)(=O)NCCCC(F)(F)F
InChIInChI=1S/C8H12F3N3O2S/c1-6-7(5-12-14-6)17(15,16)13-4-2-3-8(9,10)11/h5,13H,2-4H2,1H3,(H,12,14)
InChIKeyHZVPFNWIAXTYCP-UHFFFAOYSA-N
XLogP1.34
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.26
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 5-methyl-N-(4,4,4-trifluorobutyl)-1H-pyrazole-4-sulfonamide?
The IUPAC name of 5-methyl-N-(4,4,4-trifluorobutyl)-1H-pyrazole-4-sulfonamide (CID 79040811) is 5-methyl-N-(4,4,4-trifluorobutyl)-1H-pyrazole-4-sulfonamide.
What is the SMILES notation for 5-methyl-N-(4,4,4-trifluorobutyl)-1H-pyrazole-4-sulfonamide?
The canonical SMILES for 5-methyl-N-(4,4,4-trifluorobutyl)-1H-pyrazole-4-sulfonamide is Cc1[nH]ncc1S(=O)(=O)NCCCC(F)(F)F.
What is the InChIKey of 5-methyl-N-(4,4,4-trifluorobutyl)-1H-pyrazole-4-sulfonamide?
The InChIKey is HZVPFNWIAXTYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3O2S/c1-6-7(5-12-14-6)17(15,16)13-4-2-3-8(9,10)11/h5,13H,2-4H2,1H3,(H,12,14).
What are the key properties of 5-methyl-N-(4,4,4-trifluorobutyl)-1H-pyrazole-4-sulfonamide?
5-methyl-N-(4,4,4-trifluorobutyl)-1H-pyrazole-4-sulfonamide has a molecular weight of 271.26 g/mol, XLogP of 1.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-(4,4,4-trifluorobutyl)-1H-pyrazole-4-sulfonamide is sourced from PubChem (CID 79040811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).