5-ethyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione

C8H9N3S — CID 19975807

IUPAC5-ethyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
SMILESCCc1cc(=S)n2[nH]ccc2n1
InChIInChI=1S/C8H9N3S/c1-2-6-5-8(12)11-7(10-6)3-4-9-11/h3-5,9H,2H2,1H3
InChIKeyMYNRUIRAMAHSEO-UHFFFAOYSA-N
MW179.25 g/mol
LogP1.95
Rot. Bonds1

About 5-ethyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione

5-ethyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione (PubChem CID 19975807) has the molecular formula C8H9N3S and a molecular weight of 179.25 g/mol. Its IUPAC name is 5-ethyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione.

Molecular Properties

Compound Name5-ethyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
PubChem CID19975807
Molecular FormulaC8H9N3S
Molecular Weight179.25 g/mol
Exact Mass179.05
IUPAC Name5-ethyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
SMILESCCc1cc(=S)n2[nH]ccc2n1
InChIInChI=1S/C8H9N3S/c1-2-6-5-8(12)11-7(10-6)3-4-9-11/h3-5,9H,2H2,1H3
InChIKeyMYNRUIRAMAHSEO-UHFFFAOYSA-N
XLogP1.95
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.25
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione?
The IUPAC name of 5-ethyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione (CID 19975807) is 5-ethyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione.
What is the SMILES notation for 5-ethyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione?
The canonical SMILES for 5-ethyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione is CCc1cc(=S)n2[nH]ccc2n1.
What is the InChIKey of 5-ethyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione?
The InChIKey is MYNRUIRAMAHSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3S/c1-2-6-5-8(12)11-7(10-6)3-4-9-11/h3-5,9H,2H2,1H3.
What are the key properties of 5-ethyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione?
5-ethyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione has a molecular weight of 179.25 g/mol, XLogP of 1.95, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione is sourced from PubChem (CID 19975807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).