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

C11H10F3N3O2S — CID 104730139

IUPAC2-methyl-2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylpropanoic acid
SMILESCC(C)(Sc1nccn2nc(C(F)(F)F)cc12)C(=O)O
InChIInChI=1S/C11H10F3N3O2S/c1-10(2,9(18)19)20-8-6-5-7(11(12,13)14)16-17(6)4-3-15-8/h3-5H,1-2H3,(H,18,19)
InChIKeyLWTSLNZJRKPDCD-UHFFFAOYSA-N
MW305.28 g/mol
LogP2.70
Rot. Bonds3

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

2-methyl-2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylpropanoic acid (PubChem CID 104730139) has the molecular formula C11H10F3N3O2S and a molecular weight of 305.28 g/mol. Its IUPAC name is 2-methyl-2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-methyl-2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylpropanoic acid
PubChem CID104730139
Molecular FormulaC11H10F3N3O2S
Molecular Weight305.28 g/mol
Exact Mass305.04
IUPAC Name2-methyl-2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylpropanoic acid
SMILESCC(C)(Sc1nccn2nc(C(F)(F)F)cc12)C(=O)O
InChIInChI=1S/C11H10F3N3O2S/c1-10(2,9(18)19)20-8-6-5-7(11(12,13)14)16-17(6)4-3-15-8/h3-5H,1-2H3,(H,18,19)
InChIKeyLWTSLNZJRKPDCD-UHFFFAOYSA-N
XLogP2.70
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.28
LogP ≤ 52.70
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-[2-(Trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetic acid
CID 104730085
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-[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-methyl-2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylpropanoic acid?
The IUPAC name of 2-methyl-2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylpropanoic acid (CID 104730139) is 2-methyl-2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylpropanoic acid.
What is the SMILES notation for 2-methyl-2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylpropanoic acid?
The canonical SMILES for 2-methyl-2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylpropanoic acid is CC(C)(Sc1nccn2nc(C(F)(F)F)cc12)C(=O)O.
What is the InChIKey of 2-methyl-2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylpropanoic acid?
The InChIKey is LWTSLNZJRKPDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3O2S/c1-10(2,9(18)19)20-8-6-5-7(11(12,13)14)16-17(6)4-3-15-8/h3-5H,1-2H3,(H,18,19).
What are the key properties of 2-methyl-2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylpropanoic acid?
2-methyl-2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylpropanoic acid has a molecular weight of 305.28 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylpropanoic acid is sourced from PubChem (CID 104730139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).