3-[4-(2,2,3,3-tetrafluoropropylsulfamoyl)pyrazol-1-yl]propanoic acid

C9H11F4N3O4S — CID 106290590

IUPAC3-[4-(2,2,3,3-tetrafluoropropylsulfamoyl)pyrazol-1-yl]propanoic acid
SMILESO=C(O)CCn1cc(S(=O)(=O)NCC(F)(F)C(F)F)cn1
InChIInChI=1S/C9H11F4N3O4S/c10-8(11)9(12,13)5-15-21(19,20)6-3-14-16(4-6)2-1-7(17)18/h3-4,8,15H,1-2,5H2,(H,17,18)
InChIKeyZBIBUBGSXDQRCE-UHFFFAOYSA-N
MW333.26 g/mol
LogP0.54
Rot. Bonds8

About 3-[4-(2,2,3,3-tetrafluoropropylsulfamoyl)pyrazol-1-yl]propanoic acid

3-[4-(2,2,3,3-tetrafluoropropylsulfamoyl)pyrazol-1-yl]propanoic acid (PubChem CID 106290590) has the molecular formula C9H11F4N3O4S and a molecular weight of 333.26 g/mol. Its IUPAC name is 3-[4-(2,2,3,3-tetrafluoropropylsulfamoyl)pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(2,2,3,3-tetrafluoropropylsulfamoyl)pyrazol-1-yl]propanoic acid
PubChem CID106290590
Molecular FormulaC9H11F4N3O4S
Molecular Weight333.26 g/mol
Exact Mass333.04
IUPAC Name3-[4-(2,2,3,3-tetrafluoropropylsulfamoyl)pyrazol-1-yl]propanoic acid
SMILESO=C(O)CCn1cc(S(=O)(=O)NCC(F)(F)C(F)F)cn1
InChIInChI=1S/C9H11F4N3O4S/c10-8(11)9(12,13)5-15-21(19,20)6-3-14-16(4-6)2-1-7(17)18/h3-4,8,15H,1-2,5H2,(H,17,18)
InChIKeyZBIBUBGSXDQRCE-UHFFFAOYSA-N
XLogP0.54
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.26
LogP ≤ 50.54
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 3-[4-(2,2,3,3-tetrafluoropropylsulfamoyl)pyrazol-1-yl]propanoic acid?
The IUPAC name of 3-[4-(2,2,3,3-tetrafluoropropylsulfamoyl)pyrazol-1-yl]propanoic acid (CID 106290590) is 3-[4-(2,2,3,3-tetrafluoropropylsulfamoyl)pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(2,2,3,3-tetrafluoropropylsulfamoyl)pyrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(2,2,3,3-tetrafluoropropylsulfamoyl)pyrazol-1-yl]propanoic acid is O=C(O)CCn1cc(S(=O)(=O)NCC(F)(F)C(F)F)cn1.
What is the InChIKey of 3-[4-(2,2,3,3-tetrafluoropropylsulfamoyl)pyrazol-1-yl]propanoic acid?
The InChIKey is ZBIBUBGSXDQRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F4N3O4S/c10-8(11)9(12,13)5-15-21(19,20)6-3-14-16(4-6)2-1-7(17)18/h3-4,8,15H,1-2,5H2,(H,17,18).
What are the key properties of 3-[4-(2,2,3,3-tetrafluoropropylsulfamoyl)pyrazol-1-yl]propanoic acid?
3-[4-(2,2,3,3-tetrafluoropropylsulfamoyl)pyrazol-1-yl]propanoic acid has a molecular weight of 333.26 g/mol, XLogP of 0.54, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,2,3,3-tetrafluoropropylsulfamoyl)pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 106290590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).