2-[4-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]pyrazol-1-yl]acetic acid

C9H12F3N3O5S — CID 63829095

IUPAC2-[4-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(S(=O)(=O)NCCOCC(F)(F)F)cn1
InChIInChI=1S/C9H12F3N3O5S/c10-9(11,12)6-20-2-1-14-21(18,19)7-3-13-15(4-7)5-8(16)17/h3-4,14H,1-2,5-6H2,(H,16,17)
InChIKeyMCXIYPKUOJMESW-UHFFFAOYSA-N
MW331.27 g/mol
LogP-0.18
Rot. Bonds8

About 2-[4-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]pyrazol-1-yl]acetic acid

2-[4-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]pyrazol-1-yl]acetic acid (PubChem CID 63829095) has the molecular formula C9H12F3N3O5S and a molecular weight of 331.27 g/mol. Its IUPAC name is 2-[4-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]pyrazol-1-yl]acetic acid
PubChem CID63829095
Molecular FormulaC9H12F3N3O5S
Molecular Weight331.27 g/mol
Exact Mass331.04
IUPAC Name2-[4-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(S(=O)(=O)NCCOCC(F)(F)F)cn1
InChIInChI=1S/C9H12F3N3O5S/c10-9(11,12)6-20-2-1-14-21(18,19)7-3-13-15(4-7)5-8(16)17/h3-4,14H,1-2,5-6H2,(H,16,17)
InChIKeyMCXIYPKUOJMESW-UHFFFAOYSA-N
XLogP-0.18
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.27
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-[4-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]pyrazol-1-yl]acetic acid (CID 63829095) is 2-[4-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]pyrazol-1-yl]acetic acid is O=C(O)Cn1cc(S(=O)(=O)NCCOCC(F)(F)F)cn1.
What is the InChIKey of 2-[4-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]pyrazol-1-yl]acetic acid?
The InChIKey is MCXIYPKUOJMESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O5S/c10-9(11,12)6-20-2-1-14-21(18,19)7-3-13-15(4-7)5-8(16)17/h3-4,14H,1-2,5-6H2,(H,16,17).
What are the key properties of 2-[4-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]pyrazol-1-yl]acetic acid?
2-[4-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]pyrazol-1-yl]acetic acid has a molecular weight of 331.27 g/mol, XLogP of -0.18, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 63829095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).