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

C9H10F3N3O3S — CID 120524646

IUPAC2-[3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1ccc(NC(=O)CSCC(F)(F)F)n1
InChIInChI=1S/C9H10F3N3O3S/c10-9(11,12)5-19-4-7(16)13-6-1-2-15(14-6)3-8(17)18/h1-2H,3-5H2,(H,17,18)(H,13,14,16)
InChIKeyVQFQTYDYGKFXHP-UHFFFAOYSA-N
MW297.26 g/mol
LogP1.20
Rot. Bonds6

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

2-[3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]pyrazol-1-yl]acetic acid (PubChem CID 120524646) has the molecular formula C9H10F3N3O3S and a molecular weight of 297.26 g/mol. Its IUPAC name is 2-[3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]pyrazol-1-yl]acetic acid
PubChem CID120524646
Molecular FormulaC9H10F3N3O3S
Molecular Weight297.26 g/mol
Exact Mass297.04
IUPAC Name2-[3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1ccc(NC(=O)CSCC(F)(F)F)n1
InChIInChI=1S/C9H10F3N3O3S/c10-9(11,12)5-19-4-7(16)13-6-1-2-15(14-6)3-8(17)18/h1-2H,3-5H2,(H,17,18)(H,13,14,16)
InChIKeyVQFQTYDYGKFXHP-UHFFFAOYSA-N
XLogP1.20
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.26
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]pyrazol-1-yl]acetic acid (CID 120524646) is 2-[3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]pyrazol-1-yl]acetic acid is O=C(O)Cn1ccc(NC(=O)CSCC(F)(F)F)n1.
What is the InChIKey of 2-[3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]pyrazol-1-yl]acetic acid?
The InChIKey is VQFQTYDYGKFXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O3S/c10-9(11,12)5-19-4-7(16)13-6-1-2-15(14-6)3-8(17)18/h1-2H,3-5H2,(H,17,18)(H,13,14,16).
What are the key properties of 2-[3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]pyrazol-1-yl]acetic acid?
2-[3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]pyrazol-1-yl]acetic acid has a molecular weight of 297.26 g/mol, XLogP of 1.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 120524646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).