3-ethynyl-1-hydroxypyrazolo[5,4-d][1,3]thiazole

C6H3N3OS — CID 146568121

IUPAC3-ethynyl-1-hydroxypyrazolo[5,4-d][1,3]thiazole
SMILESC#Cc1nn(O)c2ncsc12
InChIInChI=1S/C6H3N3OS/c1-2-4-5-6(7-3-11-5)9(10)8-4/h1,3,10H
InChIKeyLMDQUASSSQAGQJ-UHFFFAOYSA-N
MW165.18 g/mol
LogP0.71
Rot. Bonds

About 3-ethynyl-1-hydroxypyrazolo[5,4-d][1,3]thiazole

3-ethynyl-1-hydroxypyrazolo[5,4-d][1,3]thiazole (PubChem CID 146568121) has the molecular formula C6H3N3OS and a molecular weight of 165.18 g/mol. Its IUPAC name is 3-ethynyl-1-hydroxypyrazolo[5,4-d][1,3]thiazole.

Molecular Properties

Compound Name3-ethynyl-1-hydroxypyrazolo[5,4-d][1,3]thiazole
PubChem CID146568121
Molecular FormulaC6H3N3OS
Molecular Weight165.18 g/mol
Exact Mass165.00
IUPAC Name3-ethynyl-1-hydroxypyrazolo[5,4-d][1,3]thiazole
SMILESC#Cc1nn(O)c2ncsc12
InChIInChI=1S/C6H3N3OS/c1-2-4-5-6(7-3-11-5)9(10)8-4/h1,3,10H
InChIKeyLMDQUASSSQAGQJ-UHFFFAOYSA-N
XLogP0.71
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.18
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-1-hydroxypyrazolo[5,4-d][1,3]thiazole?
The IUPAC name of 3-ethynyl-1-hydroxypyrazolo[5,4-d][1,3]thiazole (CID 146568121) is 3-ethynyl-1-hydroxypyrazolo[5,4-d][1,3]thiazole.
What is the SMILES notation for 3-ethynyl-1-hydroxypyrazolo[5,4-d][1,3]thiazole?
The canonical SMILES for 3-ethynyl-1-hydroxypyrazolo[5,4-d][1,3]thiazole is C#Cc1nn(O)c2ncsc12.
What is the InChIKey of 3-ethynyl-1-hydroxypyrazolo[5,4-d][1,3]thiazole?
The InChIKey is LMDQUASSSQAGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3N3OS/c1-2-4-5-6(7-3-11-5)9(10)8-4/h1,3,10H.
What are the key properties of 3-ethynyl-1-hydroxypyrazolo[5,4-d][1,3]thiazole?
3-ethynyl-1-hydroxypyrazolo[5,4-d][1,3]thiazole has a molecular weight of 165.18 g/mol, XLogP of 0.71, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-1-hydroxypyrazolo[5,4-d][1,3]thiazole is sourced from PubChem (CID 146568121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).