2-[3-[[2-(trifluoromethylsulfanyl)acetyl]amino]pyrazol-1-yl]acetic acid

C8H8F3N3O3S — CID 119230515

IUPAC2-[3-[[2-(trifluoromethylsulfanyl)acetyl]amino]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1ccc(NC(=O)CSC(F)(F)F)n1
InChIInChI=1S/C8H8F3N3O3S/c9-8(10,11)18-4-6(15)12-5-1-2-14(13-5)3-7(16)17/h1-2H,3-4H2,(H,16,17)(H,12,13,15)
InChIKeyMLUDTZZCYJFRGU-UHFFFAOYSA-N
MW283.23 g/mol
LogP1.16
Rot. Bonds5

About 2-[3-[[2-(trifluoromethylsulfanyl)acetyl]amino]pyrazol-1-yl]acetic acid

2-[3-[[2-(trifluoromethylsulfanyl)acetyl]amino]pyrazol-1-yl]acetic acid (PubChem CID 119230515) has the molecular formula C8H8F3N3O3S and a molecular weight of 283.23 g/mol. Its IUPAC name is 2-[3-[[2-(trifluoromethylsulfanyl)acetyl]amino]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[[2-(trifluoromethylsulfanyl)acetyl]amino]pyrazol-1-yl]acetic acid
PubChem CID119230515
Molecular FormulaC8H8F3N3O3S
Molecular Weight283.23 g/mol
Exact Mass283.02
IUPAC Name2-[3-[[2-(trifluoromethylsulfanyl)acetyl]amino]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1ccc(NC(=O)CSC(F)(F)F)n1
InChIInChI=1S/C8H8F3N3O3S/c9-8(10,11)18-4-6(15)12-5-1-2-14(13-5)3-7(16)17/h1-2H,3-4H2,(H,16,17)(H,12,13,15)
InChIKeyMLUDTZZCYJFRGU-UHFFFAOYSA-N
XLogP1.16
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.23
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-(trifluoromethylsulfanyl)acetyl]amino]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[3-[[2-(trifluoromethylsulfanyl)acetyl]amino]pyrazol-1-yl]acetic acid (CID 119230515) is 2-[3-[[2-(trifluoromethylsulfanyl)acetyl]amino]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[[2-(trifluoromethylsulfanyl)acetyl]amino]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[[2-(trifluoromethylsulfanyl)acetyl]amino]pyrazol-1-yl]acetic acid is O=C(O)Cn1ccc(NC(=O)CSC(F)(F)F)n1.
What is the InChIKey of 2-[3-[[2-(trifluoromethylsulfanyl)acetyl]amino]pyrazol-1-yl]acetic acid?
The InChIKey is MLUDTZZCYJFRGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N3O3S/c9-8(10,11)18-4-6(15)12-5-1-2-14(13-5)3-7(16)17/h1-2H,3-4H2,(H,16,17)(H,12,13,15).
What are the key properties of 2-[3-[[2-(trifluoromethylsulfanyl)acetyl]amino]pyrazol-1-yl]acetic acid?
2-[3-[[2-(trifluoromethylsulfanyl)acetyl]amino]pyrazol-1-yl]acetic acid has a molecular weight of 283.23 g/mol, XLogP of 1.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-(trifluoromethylsulfanyl)acetyl]amino]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 119230515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).