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

C12H12F3N3O2S — CID 105355224

IUPAC3-methyl-2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylbutanoic acid
SMILESCC(C)C(Sc1nccn2nc(C(F)(F)F)cc12)C(=O)O
InChIInChI=1S/C12H12F3N3O2S/c1-6(2)9(11(19)20)21-10-7-5-8(12(13,14)15)17-18(7)4-3-16-10/h3-6,9H,1-2H3,(H,19,20)
InChIKeyVEGJAAJWPZYMKD-UHFFFAOYSA-N
MW319.31 g/mol
LogP2.95
Rot. Bonds4

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

3-methyl-2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylbutanoic acid (PubChem CID 105355224) has the molecular formula C12H12F3N3O2S and a molecular weight of 319.31 g/mol. Its IUPAC name is 3-methyl-2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylbutanoic acid.

Molecular Properties

Compound Name3-methyl-2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylbutanoic acid
PubChem CID105355224
Molecular FormulaC12H12F3N3O2S
Molecular Weight319.31 g/mol
Exact Mass319.06
IUPAC Name3-methyl-2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylbutanoic acid
SMILESCC(C)C(Sc1nccn2nc(C(F)(F)F)cc12)C(=O)O
InChIInChI=1S/C12H12F3N3O2S/c1-6(2)9(11(19)20)21-10-7-5-8(12(13,14)15)17-18(7)4-3-16-10/h3-6,9H,1-2H3,(H,19,20)
InChIKeyVEGJAAJWPZYMKD-UHFFFAOYSA-N
XLogP2.95
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 52.95
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-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

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylbutanoic acid?
The IUPAC name of 3-methyl-2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylbutanoic acid (CID 105355224) is 3-methyl-2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylbutanoic acid.
What is the SMILES notation for 3-methyl-2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylbutanoic acid?
The canonical SMILES for 3-methyl-2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylbutanoic acid is CC(C)C(Sc1nccn2nc(C(F)(F)F)cc12)C(=O)O.
What is the InChIKey of 3-methyl-2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylbutanoic acid?
The InChIKey is VEGJAAJWPZYMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O2S/c1-6(2)9(11(19)20)21-10-7-5-8(12(13,14)15)17-18(7)4-3-16-10/h3-6,9H,1-2H3,(H,19,20).
What are the key properties of 3-methyl-2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylbutanoic acid?
3-methyl-2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylbutanoic acid has a molecular weight of 319.31 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylbutanoic acid is sourced from PubChem (CID 105355224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).