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

C8H11F2N3O4S — CID 115405560

IUPAC3-[4-(2,2-difluoroethylsulfamoyl)pyrazol-1-yl]propanoic acid
SMILESO=C(O)CCn1cc(S(=O)(=O)NCC(F)F)cn1
InChIInChI=1S/C8H11F2N3O4S/c9-7(10)4-12-18(16,17)6-3-11-13(5-6)2-1-8(14)15/h3,5,7,12H,1-2,4H2,(H,14,15)
InChIKeyLMKJBJHQFMIUJU-UHFFFAOYSA-N
MW283.26 g/mol
LogP-0.10
Rot. Bonds7

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

3-[4-(2,2-difluoroethylsulfamoyl)pyrazol-1-yl]propanoic acid (PubChem CID 115405560) has the molecular formula C8H11F2N3O4S and a molecular weight of 283.26 g/mol. Its IUPAC name is 3-[4-(2,2-difluoroethylsulfamoyl)pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(2,2-difluoroethylsulfamoyl)pyrazol-1-yl]propanoic acid
PubChem CID115405560
Molecular FormulaC8H11F2N3O4S
Molecular Weight283.26 g/mol
Exact Mass283.04
IUPAC Name3-[4-(2,2-difluoroethylsulfamoyl)pyrazol-1-yl]propanoic acid
SMILESO=C(O)CCn1cc(S(=O)(=O)NCC(F)F)cn1
InChIInChI=1S/C8H11F2N3O4S/c9-7(10)4-12-18(16,17)6-3-11-13(5-6)2-1-8(14)15/h3,5,7,12H,1-2,4H2,(H,14,15)
InChIKeyLMKJBJHQFMIUJU-UHFFFAOYSA-N
XLogP-0.10
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.26
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,2-difluoroethylsulfamoyl)pyrazol-1-yl]propanoic acid?
The IUPAC name of 3-[4-(2,2-difluoroethylsulfamoyl)pyrazol-1-yl]propanoic acid (CID 115405560) is 3-[4-(2,2-difluoroethylsulfamoyl)pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(2,2-difluoroethylsulfamoyl)pyrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(2,2-difluoroethylsulfamoyl)pyrazol-1-yl]propanoic acid is O=C(O)CCn1cc(S(=O)(=O)NCC(F)F)cn1.
What is the InChIKey of 3-[4-(2,2-difluoroethylsulfamoyl)pyrazol-1-yl]propanoic acid?
The InChIKey is LMKJBJHQFMIUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F2N3O4S/c9-7(10)4-12-18(16,17)6-3-11-13(5-6)2-1-8(14)15/h3,5,7,12H,1-2,4H2,(H,14,15).
What are the key properties of 3-[4-(2,2-difluoroethylsulfamoyl)pyrazol-1-yl]propanoic acid?
3-[4-(2,2-difluoroethylsulfamoyl)pyrazol-1-yl]propanoic acid has a molecular weight of 283.26 g/mol, XLogP of -0.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,2-difluoroethylsulfamoyl)pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 115405560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).