5-(1,1,2,2,2-pentafluoroethylsulfanyl)-1H-pyrazole

C5H3F5N2S — CID 76545934

IUPAC5-(1,1,2,2,2-pentafluoroethylsulfanyl)-1H-pyrazole
SMILESFC(F)(F)C(F)(F)Sc1ccn[nH]1
InChIInChI=1S/C5H3F5N2S/c6-4(7,8)5(9,10)13-3-1-2-11-12-3/h1-2H,(H,11,12)
InChIKeyACFSWHXGCINYBR-UHFFFAOYSA-N
MW218.15 g/mol
LogP2.66
Rot. Bonds2

About 5-(1,1,2,2,2-pentafluoroethylsulfanyl)-1H-pyrazole

5-(1,1,2,2,2-pentafluoroethylsulfanyl)-1H-pyrazole (PubChem CID 76545934) has the molecular formula C5H3F5N2S and a molecular weight of 218.15 g/mol. Its IUPAC name is 5-(1,1,2,2,2-pentafluoroethylsulfanyl)-1H-pyrazole.

Molecular Properties

Compound Name5-(1,1,2,2,2-pentafluoroethylsulfanyl)-1H-pyrazole
PubChem CID76545934
Molecular FormulaC5H3F5N2S
Molecular Weight218.15 g/mol
Exact Mass217.99
IUPAC Name5-(1,1,2,2,2-pentafluoroethylsulfanyl)-1H-pyrazole
SMILESFC(F)(F)C(F)(F)Sc1ccn[nH]1
InChIInChI=1S/C5H3F5N2S/c6-4(7,8)5(9,10)13-3-1-2-11-12-3/h1-2H,(H,11,12)
InChIKeyACFSWHXGCINYBR-UHFFFAOYSA-N
XLogP2.66
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.15
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1,1,2,2,2-pentafluoroethylsulfanyl)-1H-pyrazole?
The IUPAC name of 5-(1,1,2,2,2-pentafluoroethylsulfanyl)-1H-pyrazole (CID 76545934) is 5-(1,1,2,2,2-pentafluoroethylsulfanyl)-1H-pyrazole.
What is the SMILES notation for 5-(1,1,2,2,2-pentafluoroethylsulfanyl)-1H-pyrazole?
The canonical SMILES for 5-(1,1,2,2,2-pentafluoroethylsulfanyl)-1H-pyrazole is FC(F)(F)C(F)(F)Sc1ccn[nH]1.
What is the InChIKey of 5-(1,1,2,2,2-pentafluoroethylsulfanyl)-1H-pyrazole?
The InChIKey is ACFSWHXGCINYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3F5N2S/c6-4(7,8)5(9,10)13-3-1-2-11-12-3/h1-2H,(H,11,12).
What are the key properties of 5-(1,1,2,2,2-pentafluoroethylsulfanyl)-1H-pyrazole?
5-(1,1,2,2,2-pentafluoroethylsulfanyl)-1H-pyrazole has a molecular weight of 218.15 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1,2,2,2-pentafluoroethylsulfanyl)-1H-pyrazole is sourced from PubChem (CID 76545934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).