ethyl 5-(2,2,3,3-tetrafluoropropylsulfamoyl)-1H-pyrazole-4-carboxylate

C9H11F4N3O4S — CID 103577926

IUPACethyl 5-(2,2,3,3-tetrafluoropropylsulfamoyl)-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1S(=O)(=O)NCC(F)(F)C(F)F
InChIInChI=1S/C9H11F4N3O4S/c1-2-20-7(17)5-3-14-16-6(5)21(18,19)15-4-9(12,13)8(10)11/h3,8,15H,2,4H2,1H3,(H,14,16)
InChIKeyOWIOJSXWZORUSE-UHFFFAOYSA-N
MW333.26 g/mol
LogP0.77
Rot. Bonds7

About ethyl 5-(2,2,3,3-tetrafluoropropylsulfamoyl)-1H-pyrazole-4-carboxylate

ethyl 5-(2,2,3,3-tetrafluoropropylsulfamoyl)-1H-pyrazole-4-carboxylate (PubChem CID 103577926) has the molecular formula C9H11F4N3O4S and a molecular weight of 333.26 g/mol. Its IUPAC name is ethyl 5-(2,2,3,3-tetrafluoropropylsulfamoyl)-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2,2,3,3-tetrafluoropropylsulfamoyl)-1H-pyrazole-4-carboxylate
PubChem CID103577926
Molecular FormulaC9H11F4N3O4S
Molecular Weight333.26 g/mol
Exact Mass333.04
IUPAC Nameethyl 5-(2,2,3,3-tetrafluoropropylsulfamoyl)-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1S(=O)(=O)NCC(F)(F)C(F)F
InChIInChI=1S/C9H11F4N3O4S/c1-2-20-7(17)5-3-14-16-6(5)21(18,19)15-4-9(12,13)8(10)11/h3,8,15H,2,4H2,1H3,(H,14,16)
InChIKeyOWIOJSXWZORUSE-UHFFFAOYSA-N
XLogP0.77
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.26
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 ethyl 5-(2,2,3,3-tetrafluoropropylsulfamoyl)-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-(2,2,3,3-tetrafluoropropylsulfamoyl)-1H-pyrazole-4-carboxylate (CID 103577926) is ethyl 5-(2,2,3,3-tetrafluoropropylsulfamoyl)-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(2,2,3,3-tetrafluoropropylsulfamoyl)-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-(2,2,3,3-tetrafluoropropylsulfamoyl)-1H-pyrazole-4-carboxylate is CCOC(=O)c1cn[nH]c1S(=O)(=O)NCC(F)(F)C(F)F.
What is the InChIKey of ethyl 5-(2,2,3,3-tetrafluoropropylsulfamoyl)-1H-pyrazole-4-carboxylate?
The InChIKey is OWIOJSXWZORUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F4N3O4S/c1-2-20-7(17)5-3-14-16-6(5)21(18,19)15-4-9(12,13)8(10)11/h3,8,15H,2,4H2,1H3,(H,14,16).
What are the key properties of ethyl 5-(2,2,3,3-tetrafluoropropylsulfamoyl)-1H-pyrazole-4-carboxylate?
ethyl 5-(2,2,3,3-tetrafluoropropylsulfamoyl)-1H-pyrazole-4-carboxylate has a molecular weight of 333.26 g/mol, XLogP of 0.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2,2,3,3-tetrafluoropropylsulfamoyl)-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 103577926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).