4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidine-6-thiolate

C11H7N4OS- — CID 17028102

IUPAC4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidine-6-thiolate
SMILESO=c1c2cn[nH]c2nc([S-])n1-c1ccccc1
InChIInChI=1S/C11H8N4OS/c16-10-8-6-12-14-9(8)13-11(17)15(10)7-4-2-1-3-5-7/h1-6H,(H2,12,13,14,17)/p-1
InChIKeyPLUVWHRAFOQZME-UHFFFAOYSA-M
MW243.27 g/mol
LogP1.01
Rot. Bonds1

About 4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidine-6-thiolate

4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidine-6-thiolate (PubChem CID 17028102) has the molecular formula C11H7N4OS- and a molecular weight of 243.27 g/mol. Its IUPAC name is 4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidine-6-thiolate.

Molecular Properties

Compound Name4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidine-6-thiolate
PubChem CID17028102
Molecular FormulaC11H7N4OS-
Molecular Weight243.27 g/mol
Exact Mass243.03
IUPAC Name4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidine-6-thiolate
SMILESO=c1c2cn[nH]c2nc([S-])n1-c1ccccc1
InChIInChI=1S/C11H8N4OS/c16-10-8-6-12-14-9(8)13-11(17)15(10)7-4-2-1-3-5-7/h1-6H,(H2,12,13,14,17)/p-1
InChIKeyPLUVWHRAFOQZME-UHFFFAOYSA-M
XLogP1.01
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidine-6-thiolate?
The IUPAC name of 4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidine-6-thiolate (CID 17028102) is 4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidine-6-thiolate.
What is the SMILES notation for 4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidine-6-thiolate?
The canonical SMILES for 4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidine-6-thiolate is O=c1c2cn[nH]c2nc([S-])n1-c1ccccc1.
What is the InChIKey of 4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidine-6-thiolate?
The InChIKey is PLUVWHRAFOQZME-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H8N4OS/c16-10-8-6-12-14-9(8)13-11(17)15(10)7-4-2-1-3-5-7/h1-6H,(H2,12,13,14,17)/p-1.
What are the key properties of 4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidine-6-thiolate?
4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidine-6-thiolate has a molecular weight of 243.27 g/mol, XLogP of 1.01, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidine-6-thiolate is sourced from PubChem (CID 17028102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).