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

C7H10F3N3O2S — CID 79040744

IUPACN-(4,4,4-trifluorobutyl)-1H-pyrazole-4-sulfonamide
SMILESO=S(=O)(NCCCC(F)(F)F)c1cn[nH]c1
InChIInChI=1S/C7H10F3N3O2S/c8-7(9,10)2-1-3-13-16(14,15)6-4-11-12-5-6/h4-5,13H,1-3H2,(H,11,12)
InChIKeyWQXLQSNZVZNHPZ-UHFFFAOYSA-N
MW257.24 g/mol
LogP1.03
Rot. Bonds5

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

N-(4,4,4-trifluorobutyl)-1H-pyrazole-4-sulfonamide (PubChem CID 79040744) has the molecular formula C7H10F3N3O2S and a molecular weight of 257.24 g/mol. Its IUPAC name is N-(4,4,4-trifluorobutyl)-1H-pyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-(4,4,4-trifluorobutyl)-1H-pyrazole-4-sulfonamide
PubChem CID79040744
Molecular FormulaC7H10F3N3O2S
Molecular Weight257.24 g/mol
Exact Mass257.04
IUPAC NameN-(4,4,4-trifluorobutyl)-1H-pyrazole-4-sulfonamide
SMILESO=S(=O)(NCCCC(F)(F)F)c1cn[nH]c1
InChIInChI=1S/C7H10F3N3O2S/c8-7(9,10)2-1-3-13-16(14,15)6-4-11-12-5-6/h4-5,13H,1-3H2,(H,11,12)
InChIKeyWQXLQSNZVZNHPZ-UHFFFAOYSA-N
XLogP1.03
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.24
LogP ≤ 51.03
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 N-(4,4,4-trifluorobutyl)-1H-pyrazole-4-sulfonamide?
The IUPAC name of N-(4,4,4-trifluorobutyl)-1H-pyrazole-4-sulfonamide (CID 79040744) is N-(4,4,4-trifluorobutyl)-1H-pyrazole-4-sulfonamide.
What is the SMILES notation for N-(4,4,4-trifluorobutyl)-1H-pyrazole-4-sulfonamide?
The canonical SMILES for N-(4,4,4-trifluorobutyl)-1H-pyrazole-4-sulfonamide is O=S(=O)(NCCCC(F)(F)F)c1cn[nH]c1.
What is the InChIKey of N-(4,4,4-trifluorobutyl)-1H-pyrazole-4-sulfonamide?
The InChIKey is WQXLQSNZVZNHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3N3O2S/c8-7(9,10)2-1-3-13-16(14,15)6-4-11-12-5-6/h4-5,13H,1-3H2,(H,11,12).
What are the key properties of N-(4,4,4-trifluorobutyl)-1H-pyrazole-4-sulfonamide?
N-(4,4,4-trifluorobutyl)-1H-pyrazole-4-sulfonamide has a molecular weight of 257.24 g/mol, XLogP of 1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4,4-trifluorobutyl)-1H-pyrazole-4-sulfonamide is sourced from PubChem (CID 79040744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).