5-methyl-4-(2,2,3,3-tetrafluoropropylsulfamoyl)-1H-pyrazole-3-carboxylic acid

C8H9F4N3O4S — CID 106290686

IUPAC5-methyl-4-(2,2,3,3-tetrafluoropropylsulfamoyl)-1H-pyrazole-3-carboxylic acid
SMILESCc1[nH]nc(C(=O)O)c1S(=O)(=O)NCC(F)(F)C(F)F
InChIInChI=1S/C8H9F4N3O4S/c1-3-5(4(6(16)17)15-14-3)20(18,19)13-2-8(11,12)7(9)10/h7,13H,2H2,1H3,(H,14,15)(H,16,17)
InChIKeyMXGFSWDMPNHZPK-UHFFFAOYSA-N
MW319.24 g/mol
LogP0.60
Rot. Bonds6

About 5-methyl-4-(2,2,3,3-tetrafluoropropylsulfamoyl)-1H-pyrazole-3-carboxylic acid

5-methyl-4-(2,2,3,3-tetrafluoropropylsulfamoyl)-1H-pyrazole-3-carboxylic acid (PubChem CID 106290686) has the molecular formula C8H9F4N3O4S and a molecular weight of 319.24 g/mol. Its IUPAC name is 5-methyl-4-(2,2,3,3-tetrafluoropropylsulfamoyl)-1H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-(2,2,3,3-tetrafluoropropylsulfamoyl)-1H-pyrazole-3-carboxylic acid
PubChem CID106290686
Molecular FormulaC8H9F4N3O4S
Molecular Weight319.24 g/mol
Exact Mass319.02
IUPAC Name5-methyl-4-(2,2,3,3-tetrafluoropropylsulfamoyl)-1H-pyrazole-3-carboxylic acid
SMILESCc1[nH]nc(C(=O)O)c1S(=O)(=O)NCC(F)(F)C(F)F
InChIInChI=1S/C8H9F4N3O4S/c1-3-5(4(6(16)17)15-14-3)20(18,19)13-2-8(11,12)7(9)10/h7,13H,2H2,1H3,(H,14,15)(H,16,17)
InChIKeyMXGFSWDMPNHZPK-UHFFFAOYSA-N
XLogP0.60
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.24
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-methyl-4-(2,2,3,3-tetrafluoropropylsulfamoyl)-1H-pyrazole-3-carboxylic acid?
The IUPAC name of 5-methyl-4-(2,2,3,3-tetrafluoropropylsulfamoyl)-1H-pyrazole-3-carboxylic acid (CID 106290686) is 5-methyl-4-(2,2,3,3-tetrafluoropropylsulfamoyl)-1H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-methyl-4-(2,2,3,3-tetrafluoropropylsulfamoyl)-1H-pyrazole-3-carboxylic acid?
The canonical SMILES for 5-methyl-4-(2,2,3,3-tetrafluoropropylsulfamoyl)-1H-pyrazole-3-carboxylic acid is Cc1[nH]nc(C(=O)O)c1S(=O)(=O)NCC(F)(F)C(F)F.
What is the InChIKey of 5-methyl-4-(2,2,3,3-tetrafluoropropylsulfamoyl)-1H-pyrazole-3-carboxylic acid?
The InChIKey is MXGFSWDMPNHZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F4N3O4S/c1-3-5(4(6(16)17)15-14-3)20(18,19)13-2-8(11,12)7(9)10/h7,13H,2H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 5-methyl-4-(2,2,3,3-tetrafluoropropylsulfamoyl)-1H-pyrazole-3-carboxylic acid?
5-methyl-4-(2,2,3,3-tetrafluoropropylsulfamoyl)-1H-pyrazole-3-carboxylic acid has a molecular weight of 319.24 g/mol, XLogP of 0.60, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-(2,2,3,3-tetrafluoropropylsulfamoyl)-1H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 106290686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).