2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylpropanoic acid

C10H8F3N3O2S — CID 104730080

IUPAC2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylpropanoic acid
SMILESCC(Sc1nccn2nc(C(F)(F)F)cc12)C(=O)O
InChIInChI=1S/C10H8F3N3O2S/c1-5(9(17)18)19-8-6-4-7(10(11,12)13)15-16(6)3-2-14-8/h2-5H,1H3,(H,17,18)
InChIKeyXJEIFEDYEBGNOF-UHFFFAOYSA-N
MW291.25 g/mol
LogP2.31
Rot. Bonds3

About 2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylpropanoic acid

2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylpropanoic acid (PubChem CID 104730080) has the molecular formula C10H8F3N3O2S and a molecular weight of 291.25 g/mol. Its IUPAC name is 2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylpropanoic acid
PubChem CID104730080
Molecular FormulaC10H8F3N3O2S
Molecular Weight291.25 g/mol
Exact Mass291.03
IUPAC Name2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylpropanoic acid
SMILESCC(Sc1nccn2nc(C(F)(F)F)cc12)C(=O)O
InChIInChI=1S/C10H8F3N3O2S/c1-5(9(17)18)19-8-6-4-7(10(11,12)13)15-16(6)3-2-14-8/h2-5H,1H3,(H,17,18)
InChIKeyXJEIFEDYEBGNOF-UHFFFAOYSA-N
XLogP2.31
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.25
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylpropanoic acid?
The IUPAC name of 2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylpropanoic acid (CID 104730080) is 2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylpropanoic acid?
The canonical SMILES for 2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylpropanoic acid is CC(Sc1nccn2nc(C(F)(F)F)cc12)C(=O)O.
What is the InChIKey of 2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylpropanoic acid?
The InChIKey is XJEIFEDYEBGNOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N3O2S/c1-5(9(17)18)19-8-6-4-7(10(11,12)13)15-16(6)3-2-14-8/h2-5H,1H3,(H,17,18).
What are the key properties of 2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylpropanoic acid?
2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylpropanoic acid has a molecular weight of 291.25 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylpropanoic acid is sourced from PubChem (CID 104730080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).