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

C14H19N3O2S — CID 104730118

IUPAC3-(2-tert-butylpyrazolo[1,5-a]pyrazin-4-yl)sulfanylbutanoic acid
SMILESCC(CC(=O)O)Sc1nccn2nc(C(C)(C)C)cc12
InChIInChI=1S/C14H19N3O2S/c1-9(7-12(18)19)20-13-10-8-11(14(2,3)4)16-17(10)6-5-15-13/h5-6,8-9H,7H2,1-4H3,(H,18,19)
InChIKeyQIGVAHOONQHLDV-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.98
Rot. Bonds4

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

3-(2-tert-butylpyrazolo[1,5-a]pyrazin-4-yl)sulfanylbutanoic acid (PubChem CID 104730118) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is 3-(2-tert-butylpyrazolo[1,5-a]pyrazin-4-yl)sulfanylbutanoic acid.

Molecular Properties

Compound Name3-(2-tert-butylpyrazolo[1,5-a]pyrazin-4-yl)sulfanylbutanoic acid
PubChem CID104730118
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Name3-(2-tert-butylpyrazolo[1,5-a]pyrazin-4-yl)sulfanylbutanoic acid
SMILESCC(CC(=O)O)Sc1nccn2nc(C(C)(C)C)cc12
InChIInChI=1S/C14H19N3O2S/c1-9(7-12(18)19)20-13-10-8-11(14(2,3)4)16-17(10)6-5-15-13/h5-6,8-9H,7H2,1-4H3,(H,18,19)
InChIKeyQIGVAHOONQHLDV-UHFFFAOYSA-N
XLogP2.98
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-tert-butylpyrazolo[1,5-a]pyrazin-4-yl)sulfanylbutanoic acid?
The IUPAC name of 3-(2-tert-butylpyrazolo[1,5-a]pyrazin-4-yl)sulfanylbutanoic acid (CID 104730118) is 3-(2-tert-butylpyrazolo[1,5-a]pyrazin-4-yl)sulfanylbutanoic acid.
What is the SMILES notation for 3-(2-tert-butylpyrazolo[1,5-a]pyrazin-4-yl)sulfanylbutanoic acid?
The canonical SMILES for 3-(2-tert-butylpyrazolo[1,5-a]pyrazin-4-yl)sulfanylbutanoic acid is CC(CC(=O)O)Sc1nccn2nc(C(C)(C)C)cc12.
What is the InChIKey of 3-(2-tert-butylpyrazolo[1,5-a]pyrazin-4-yl)sulfanylbutanoic acid?
The InChIKey is QIGVAHOONQHLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-9(7-12(18)19)20-13-10-8-11(14(2,3)4)16-17(10)6-5-15-13/h5-6,8-9H,7H2,1-4H3,(H,18,19).
What are the key properties of 3-(2-tert-butylpyrazolo[1,5-a]pyrazin-4-yl)sulfanylbutanoic acid?
3-(2-tert-butylpyrazolo[1,5-a]pyrazin-4-yl)sulfanylbutanoic acid has a molecular weight of 293.39 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-tert-butylpyrazolo[1,5-a]pyrazin-4-yl)sulfanylbutanoic acid is sourced from PubChem (CID 104730118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).