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

C11H10F3N3O2S — CID 104730119

IUPAC3-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylbutanoic acid
SMILESCC(CC(=O)O)Sc1nccn2nc(C(F)(F)F)cc12
InChIInChI=1S/C11H10F3N3O2S/c1-6(4-9(18)19)20-10-7-5-8(11(12,13)14)16-17(7)3-2-15-10/h2-3,5-6H,4H2,1H3,(H,18,19)
InChIKeyLBSOKWCFEFKTNA-UHFFFAOYSA-N
MW305.28 g/mol
LogP2.70
Rot. Bonds4

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

3-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylbutanoic acid (PubChem CID 104730119) has the molecular formula C11H10F3N3O2S and a molecular weight of 305.28 g/mol. Its IUPAC name is 3-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylbutanoic acid.

Molecular Properties

Compound Name3-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylbutanoic acid
PubChem CID104730119
Molecular FormulaC11H10F3N3O2S
Molecular Weight305.28 g/mol
Exact Mass305.04
IUPAC Name3-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylbutanoic acid
SMILESCC(CC(=O)O)Sc1nccn2nc(C(F)(F)F)cc12
InChIInChI=1S/C11H10F3N3O2S/c1-6(4-9(18)19)20-10-7-5-8(11(12,13)14)16-17(7)3-2-15-10/h2-3,5-6H,4H2,1H3,(H,18,19)
InChIKeyLBSOKWCFEFKTNA-UHFFFAOYSA-N
XLogP2.70
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 ≤ 52.70
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
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 3-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylbutanoic acid?
The IUPAC name of 3-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylbutanoic acid (CID 104730119) is 3-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylbutanoic acid.
What is the SMILES notation for 3-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylbutanoic acid?
The canonical SMILES for 3-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylbutanoic acid is CC(CC(=O)O)Sc1nccn2nc(C(F)(F)F)cc12.
What is the InChIKey of 3-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylbutanoic acid?
The InChIKey is LBSOKWCFEFKTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3O2S/c1-6(4-9(18)19)20-10-7-5-8(11(12,13)14)16-17(7)3-2-15-10/h2-3,5-6H,4H2,1H3,(H,18,19).
What are the key properties of 3-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylbutanoic acid?
3-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylbutanoic acid has a molecular weight of 305.28 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylbutanoic acid is sourced from PubChem (CID 104730119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).