ethane;5-sulfanyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

C8H11N3OS — CID 123701594

IUPACethane;5-sulfanyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCC.O=c1cc(S)nc2cc[nH]n12
InChIInChI=1S/C6H5N3OS.C2H6/c10-6-3-5(11)8-4-1-2-7-9(4)6;1-2/h1-3,7,11H;1-2H3
InChIKeyXWYCOSMZKGFURT-UHFFFAOYSA-N
MW197.26 g/mol
LogP1.34
Rot. Bonds

About ethane;5-sulfanyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

ethane;5-sulfanyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 123701594) has the molecular formula C8H11N3OS and a molecular weight of 197.26 g/mol. Its IUPAC name is ethane;5-sulfanyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Nameethane;5-sulfanyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID123701594
Molecular FormulaC8H11N3OS
Molecular Weight197.26 g/mol
Exact Mass197.06
IUPAC Nameethane;5-sulfanyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCC.O=c1cc(S)nc2cc[nH]n12
InChIInChI=1S/C6H5N3OS.C2H6/c10-6-3-5(11)8-4-1-2-7-9(4)6;1-2/h1-3,7,11H;1-2H3
InChIKeyXWYCOSMZKGFURT-UHFFFAOYSA-N
XLogP1.34
TPSA50.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;5-sulfanyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of ethane;5-sulfanyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 123701594) is ethane;5-sulfanyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for ethane;5-sulfanyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for ethane;5-sulfanyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is CC.O=c1cc(S)nc2cc[nH]n12.
What is the InChIKey of ethane;5-sulfanyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is XWYCOSMZKGFURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N3OS.C2H6/c10-6-3-5(11)8-4-1-2-7-9(4)6;1-2/h1-3,7,11H;1-2H3.
What are the key properties of ethane;5-sulfanyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
ethane;5-sulfanyl-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 197.26 g/mol, XLogP of 1.34, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-sulfanyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 123701594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).