3-(pyrazolo[1,5-a]pyrazine-3-carbonylamino)thiolane-3-carboxylic acid

C12H12N4O3S — CID 103116686

IUPAC3-(pyrazolo[1,5-a]pyrazine-3-carbonylamino)thiolane-3-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCSC1)c1cnn2ccncc12
InChIInChI=1S/C12H12N4O3S/c17-10(15-12(11(18)19)1-4-20-7-12)8-5-14-16-3-2-13-6-9(8)16/h2-3,5-6H,1,4,7H2,(H,15,17)(H,18,19)
InChIKeyMMYYLBNUHXYJEY-UHFFFAOYSA-N
MW292.32 g/mol
LogP0.42
Rot. Bonds3

About 3-(pyrazolo[1,5-a]pyrazine-3-carbonylamino)thiolane-3-carboxylic acid

3-(pyrazolo[1,5-a]pyrazine-3-carbonylamino)thiolane-3-carboxylic acid (PubChem CID 103116686) has the molecular formula C12H12N4O3S and a molecular weight of 292.32 g/mol. Its IUPAC name is 3-(pyrazolo[1,5-a]pyrazine-3-carbonylamino)thiolane-3-carboxylic acid.

Molecular Properties

Compound Name3-(pyrazolo[1,5-a]pyrazine-3-carbonylamino)thiolane-3-carboxylic acid
PubChem CID103116686
Molecular FormulaC12H12N4O3S
Molecular Weight292.32 g/mol
Exact Mass292.06
IUPAC Name3-(pyrazolo[1,5-a]pyrazine-3-carbonylamino)thiolane-3-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCSC1)c1cnn2ccncc12
InChIInChI=1S/C12H12N4O3S/c17-10(15-12(11(18)19)1-4-20-7-12)8-5-14-16-3-2-13-6-9(8)16/h2-3,5-6H,1,4,7H2,(H,15,17)(H,18,19)
InChIKeyMMYYLBNUHXYJEY-UHFFFAOYSA-N
XLogP0.42
TPSA96.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(pyrazolo[1,5-a]pyrazine-3-carbonylamino)thiolane-3-carboxylic acid?
The IUPAC name of 3-(pyrazolo[1,5-a]pyrazine-3-carbonylamino)thiolane-3-carboxylic acid (CID 103116686) is 3-(pyrazolo[1,5-a]pyrazine-3-carbonylamino)thiolane-3-carboxylic acid.
What is the SMILES notation for 3-(pyrazolo[1,5-a]pyrazine-3-carbonylamino)thiolane-3-carboxylic acid?
The canonical SMILES for 3-(pyrazolo[1,5-a]pyrazine-3-carbonylamino)thiolane-3-carboxylic acid is O=C(NC1(C(=O)O)CCSC1)c1cnn2ccncc12.
What is the InChIKey of 3-(pyrazolo[1,5-a]pyrazine-3-carbonylamino)thiolane-3-carboxylic acid?
The InChIKey is MMYYLBNUHXYJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3S/c17-10(15-12(11(18)19)1-4-20-7-12)8-5-14-16-3-2-13-6-9(8)16/h2-3,5-6H,1,4,7H2,(H,15,17)(H,18,19).
What are the key properties of 3-(pyrazolo[1,5-a]pyrazine-3-carbonylamino)thiolane-3-carboxylic acid?
3-(pyrazolo[1,5-a]pyrazine-3-carbonylamino)thiolane-3-carboxylic acid has a molecular weight of 292.32 g/mol, XLogP of 0.42, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyrazolo[1,5-a]pyrazine-3-carbonylamino)thiolane-3-carboxylic acid is sourced from PubChem (CID 103116686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).