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

C10H14F3N3O4S — CID 115515866

IUPAC3-[4-(4,4,4-trifluorobutylsulfamoyl)pyrazol-1-yl]propanoic acid
SMILESO=C(O)CCn1cc(S(=O)(=O)NCCCC(F)(F)F)cn1
InChIInChI=1S/C10H14F3N3O4S/c11-10(12,13)3-1-4-15-21(19,20)8-6-14-16(7-8)5-2-9(17)18/h6-7,15H,1-5H2,(H,17,18)
InChIKeyWRQNBQYKIUFQEQ-UHFFFAOYSA-N
MW329.30 g/mol
LogP0.98
Rot. Bonds8

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

3-[4-(4,4,4-trifluorobutylsulfamoyl)pyrazol-1-yl]propanoic acid (PubChem CID 115515866) has the molecular formula C10H14F3N3O4S and a molecular weight of 329.30 g/mol. Its IUPAC name is 3-[4-(4,4,4-trifluorobutylsulfamoyl)pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(4,4,4-trifluorobutylsulfamoyl)pyrazol-1-yl]propanoic acid
PubChem CID115515866
Molecular FormulaC10H14F3N3O4S
Molecular Weight329.30 g/mol
Exact Mass329.07
IUPAC Name3-[4-(4,4,4-trifluorobutylsulfamoyl)pyrazol-1-yl]propanoic acid
SMILESO=C(O)CCn1cc(S(=O)(=O)NCCCC(F)(F)F)cn1
InChIInChI=1S/C10H14F3N3O4S/c11-10(12,13)3-1-4-15-21(19,20)8-6-14-16(7-8)5-2-9(17)18/h6-7,15H,1-5H2,(H,17,18)
InChIKeyWRQNBQYKIUFQEQ-UHFFFAOYSA-N
XLogP0.98
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.30
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4,4,4-trifluorobutylsulfamoyl)pyrazol-1-yl]propanoic acid?
The IUPAC name of 3-[4-(4,4,4-trifluorobutylsulfamoyl)pyrazol-1-yl]propanoic acid (CID 115515866) is 3-[4-(4,4,4-trifluorobutylsulfamoyl)pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(4,4,4-trifluorobutylsulfamoyl)pyrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(4,4,4-trifluorobutylsulfamoyl)pyrazol-1-yl]propanoic acid is O=C(O)CCn1cc(S(=O)(=O)NCCCC(F)(F)F)cn1.
What is the InChIKey of 3-[4-(4,4,4-trifluorobutylsulfamoyl)pyrazol-1-yl]propanoic acid?
The InChIKey is WRQNBQYKIUFQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3O4S/c11-10(12,13)3-1-4-15-21(19,20)8-6-14-16(7-8)5-2-9(17)18/h6-7,15H,1-5H2,(H,17,18).
What are the key properties of 3-[4-(4,4,4-trifluorobutylsulfamoyl)pyrazol-1-yl]propanoic acid?
3-[4-(4,4,4-trifluorobutylsulfamoyl)pyrazol-1-yl]propanoic acid has a molecular weight of 329.30 g/mol, XLogP of 0.98, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4,4,4-trifluorobutylsulfamoyl)pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 115515866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).