2-methyl-3-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylpropanoic acid

C11H10F3N3O2S — CID 104730109

IUPAC2-methyl-3-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylpropanoic acid
SMILESCC(CSc1nccn2nc(C(F)(F)F)cc12)C(=O)O
InChIInChI=1S/C11H10F3N3O2S/c1-6(10(18)19)5-20-9-7-4-8(11(12,13)14)16-17(7)3-2-15-9/h2-4,6H,5H2,1H3,(H,18,19)
InChIKeyFCPJGFMKABAMMP-UHFFFAOYSA-N
MW305.28 g/mol
LogP2.56
Rot. Bonds4

About 2-methyl-3-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylpropanoic acid

2-methyl-3-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylpropanoic acid (PubChem CID 104730109) has the molecular formula C11H10F3N3O2S and a molecular weight of 305.28 g/mol. Its IUPAC name is 2-methyl-3-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-methyl-3-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylpropanoic acid
PubChem CID104730109
Molecular FormulaC11H10F3N3O2S
Molecular Weight305.28 g/mol
Exact Mass305.04
IUPAC Name2-methyl-3-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylpropanoic acid
SMILESCC(CSc1nccn2nc(C(F)(F)F)cc12)C(=O)O
InChIInChI=1S/C11H10F3N3O2S/c1-6(10(18)19)5-20-9-7-4-8(11(12,13)14)16-17(7)3-2-15-9/h2-4,6H,5H2,1H3,(H,18,19)
InChIKeyFCPJGFMKABAMMP-UHFFFAOYSA-N
XLogP2.56
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.28
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylpropanoic acid?
The IUPAC name of 2-methyl-3-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylpropanoic acid (CID 104730109) is 2-methyl-3-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylpropanoic acid.
What is the SMILES notation for 2-methyl-3-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylpropanoic acid?
The canonical SMILES for 2-methyl-3-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylpropanoic acid is CC(CSc1nccn2nc(C(F)(F)F)cc12)C(=O)O.
What is the InChIKey of 2-methyl-3-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylpropanoic acid?
The InChIKey is FCPJGFMKABAMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3O2S/c1-6(10(18)19)5-20-9-7-4-8(11(12,13)14)16-17(7)3-2-15-9/h2-4,6H,5H2,1H3,(H,18,19).
What are the key properties of 2-methyl-3-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylpropanoic acid?
2-methyl-3-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylpropanoic acid has a molecular weight of 305.28 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylpropanoic acid is sourced from PubChem (CID 104730109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).