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

C11H10F3N3O2S — CID 105354935

IUPAC2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylbutanoic acid
SMILESCCC(Sc1nccn2nc(C(F)(F)F)cc12)C(=O)O
InChIInChI=1S/C11H10F3N3O2S/c1-2-7(10(18)19)20-9-6-5-8(11(12,13)14)16-17(6)4-3-15-9/h3-5,7H,2H2,1H3,(H,18,19)
InChIKeyBSJLDFGBDWDGFH-UHFFFAOYSA-N
MW305.28 g/mol
LogP2.70
Rot. Bonds4

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

2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylbutanoic acid (PubChem CID 105354935) has the molecular formula C11H10F3N3O2S and a molecular weight of 305.28 g/mol. Its IUPAC name is 2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylbutanoic acid.

Molecular Properties

Compound Name2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylbutanoic acid
PubChem CID105354935
Molecular FormulaC11H10F3N3O2S
Molecular Weight305.28 g/mol
Exact Mass305.04
IUPAC Name2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylbutanoic acid
SMILESCCC(Sc1nccn2nc(C(F)(F)F)cc12)C(=O)O
InChIInChI=1S/C11H10F3N3O2S/c1-2-7(10(18)19)20-9-6-5-8(11(12,13)14)16-17(6)4-3-15-9/h3-5,7H,2H2,1H3,(H,18,19)
InChIKeyBSJLDFGBDWDGFH-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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Frequently Asked Questions

What is the IUPAC name of 2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylbutanoic acid?
The IUPAC name of 2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylbutanoic acid (CID 105354935) is 2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylbutanoic acid.
What is the SMILES notation for 2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylbutanoic acid?
The canonical SMILES for 2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylbutanoic acid is CCC(Sc1nccn2nc(C(F)(F)F)cc12)C(=O)O.
What is the InChIKey of 2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylbutanoic acid?
The InChIKey is BSJLDFGBDWDGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3O2S/c1-2-7(10(18)19)20-9-6-5-8(11(12,13)14)16-17(6)4-3-15-9/h3-5,7H,2H2,1H3,(H,18,19).
What are the key properties of 2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylbutanoic acid?
2-[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 2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylbutanoic acid is sourced from PubChem (CID 105354935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).