3-(2-propan-2-ylpyrazolo[1,5-a]pyrazin-4-yl)sulfanylpropanoic acid

C12H15N3O2S — CID 104730077

IUPAC3-(2-propan-2-ylpyrazolo[1,5-a]pyrazin-4-yl)sulfanylpropanoic acid
SMILESCC(C)c1cc2c(SCCC(=O)O)nccn2n1
InChIInChI=1S/C12H15N3O2S/c1-8(2)9-7-10-12(18-6-3-11(16)17)13-4-5-15(10)14-9/h4-5,7-8H,3,6H2,1-2H3,(H,16,17)
InChIKeyRUVBQYCDAYZXJF-UHFFFAOYSA-N
MW265.34 g/mol
LogP2.42
Rot. Bonds5

About 3-(2-propan-2-ylpyrazolo[1,5-a]pyrazin-4-yl)sulfanylpropanoic acid

3-(2-propan-2-ylpyrazolo[1,5-a]pyrazin-4-yl)sulfanylpropanoic acid (PubChem CID 104730077) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is 3-(2-propan-2-ylpyrazolo[1,5-a]pyrazin-4-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name3-(2-propan-2-ylpyrazolo[1,5-a]pyrazin-4-yl)sulfanylpropanoic acid
PubChem CID104730077
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Name3-(2-propan-2-ylpyrazolo[1,5-a]pyrazin-4-yl)sulfanylpropanoic acid
SMILESCC(C)c1cc2c(SCCC(=O)O)nccn2n1
InChIInChI=1S/C12H15N3O2S/c1-8(2)9-7-10-12(18-6-3-11(16)17)13-4-5-15(10)14-9/h4-5,7-8H,3,6H2,1-2H3,(H,16,17)
InChIKeyRUVBQYCDAYZXJF-UHFFFAOYSA-N
XLogP2.42
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-propan-2-ylpyrazolo[1,5-a]pyrazin-4-yl)sulfanylpropanoic acid?
The IUPAC name of 3-(2-propan-2-ylpyrazolo[1,5-a]pyrazin-4-yl)sulfanylpropanoic acid (CID 104730077) is 3-(2-propan-2-ylpyrazolo[1,5-a]pyrazin-4-yl)sulfanylpropanoic acid.
What is the SMILES notation for 3-(2-propan-2-ylpyrazolo[1,5-a]pyrazin-4-yl)sulfanylpropanoic acid?
The canonical SMILES for 3-(2-propan-2-ylpyrazolo[1,5-a]pyrazin-4-yl)sulfanylpropanoic acid is CC(C)c1cc2c(SCCC(=O)O)nccn2n1.
What is the InChIKey of 3-(2-propan-2-ylpyrazolo[1,5-a]pyrazin-4-yl)sulfanylpropanoic acid?
The InChIKey is RUVBQYCDAYZXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-8(2)9-7-10-12(18-6-3-11(16)17)13-4-5-15(10)14-9/h4-5,7-8H,3,6H2,1-2H3,(H,16,17).
What are the key properties of 3-(2-propan-2-ylpyrazolo[1,5-a]pyrazin-4-yl)sulfanylpropanoic acid?
3-(2-propan-2-ylpyrazolo[1,5-a]pyrazin-4-yl)sulfanylpropanoic acid has a molecular weight of 265.34 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-propan-2-ylpyrazolo[1,5-a]pyrazin-4-yl)sulfanylpropanoic acid is sourced from PubChem (CID 104730077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).