5-(sulfanylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

C7H7N3OS — CID 91265142

IUPAC5-(sulfanylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(CS)nc2cc[nH]n12
InChIInChI=1S/C7H7N3OS/c11-7-3-5(4-12)9-6-1-2-8-10(6)7/h1-3,8,12H,4H2
InChIKeyBXQNIKUCFYGELK-UHFFFAOYSA-N
MW181.22 g/mol
LogP0.45
Rot. Bonds1

About 5-(sulfanylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

5-(sulfanylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 91265142) has the molecular formula C7H7N3OS and a molecular weight of 181.22 g/mol. Its IUPAC name is 5-(sulfanylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-(sulfanylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID91265142
Molecular FormulaC7H7N3OS
Molecular Weight181.22 g/mol
Exact Mass181.03
IUPAC Name5-(sulfanylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(CS)nc2cc[nH]n12
InChIInChI=1S/C7H7N3OS/c11-7-3-5(4-12)9-6-1-2-8-10(6)7/h1-3,8,12H,4H2
InChIKeyBXQNIKUCFYGELK-UHFFFAOYSA-N
XLogP0.45
TPSA50.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.22
LogP ≤ 50.45
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 5-(sulfanylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-(sulfanylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 91265142) is 5-(sulfanylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-(sulfanylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-(sulfanylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is O=c1cc(CS)nc2cc[nH]n12.
What is the InChIKey of 5-(sulfanylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is BXQNIKUCFYGELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3OS/c11-7-3-5(4-12)9-6-1-2-8-10(6)7/h1-3,8,12H,4H2.
What are the key properties of 5-(sulfanylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
5-(sulfanylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 181.22 g/mol, XLogP of 0.45, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(sulfanylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 91265142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).