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

C9H6F3N3O2S — CID 104730085

IUPAC2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nccn2nc(C(F)(F)F)cc12
InChIInChI=1S/C9H6F3N3O2S/c10-9(11,12)6-3-5-8(18-4-7(16)17)13-1-2-15(5)14-6/h1-3H,4H2,(H,16,17)
InChIKeyDMOCMAACEVUXBH-UHFFFAOYSA-N
MW277.23 g/mol
LogP1.92
Rot. Bonds3

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

2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetic acid (PubChem CID 104730085) has the molecular formula C9H6F3N3O2S and a molecular weight of 277.23 g/mol. Its IUPAC name is 2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetic acid
PubChem CID104730085
Molecular FormulaC9H6F3N3O2S
Molecular Weight277.23 g/mol
Exact Mass277.01
IUPAC Name2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nccn2nc(C(F)(F)F)cc12
InChIInChI=1S/C9H6F3N3O2S/c10-9(11,12)6-3-5-8(18-4-7(16)17)13-1-2-15(5)14-6/h1-3H,4H2,(H,16,17)
InChIKeyDMOCMAACEVUXBH-UHFFFAOYSA-N
XLogP1.92
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.23
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-Pyridin-4-yl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid
CID 62409905
2-[3-(Difluoromethyl)-1-pyridin-4-ylpyrazol-5-yl]sulfanylacetic acid
CID 62891233
2-[4-Methyl-1-pyridin-4-yl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid
CID 63743420
3-[2-(Trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylpropanoic acid
CID 104730076
2-[2-(Trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylpropanoic acid
CID 104730080
2-Methyl-3-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylpropanoic acid
CID 104730109
3-[2-(Trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylbutanoic acid
CID 104730119
Methyl 3-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylbutanoate
CID 104730123
Methyl 2-methyl-3-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylpropanoate
CID 104730128
2-Methyl-2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylpropanoic acid
CID 104730139
2-[2-(Trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylethanol
CID 104732234
2-Methyl-3-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylpropan-1-ol
CID 104732238

Frequently Asked Questions

What is the IUPAC name of 2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetic acid?
The IUPAC name of 2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetic acid (CID 104730085) is 2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetic acid?
The canonical SMILES for 2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetic acid is O=C(O)CSc1nccn2nc(C(F)(F)F)cc12.
What is the InChIKey of 2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetic acid?
The InChIKey is DMOCMAACEVUXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N3O2S/c10-9(11,12)6-3-5-8(18-4-7(16)17)13-1-2-15(5)14-6/h1-3H,4H2,(H,16,17).
What are the key properties of 2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetic acid?
2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetic acid has a molecular weight of 277.23 g/mol, XLogP of 1.92, 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]sulfanylacetic acid is sourced from PubChem (CID 104730085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).