5-(1H-pyrazol-4-yl)-1-sulfanylpyridin-2-one

C8H7N3OS — CID 175619890

IUPAC5-(1H-pyrazol-4-yl)-1-sulfanylpyridin-2-one
SMILESO=c1ccc(-c2cn[nH]c2)cn1S
InChIInChI=1S/C8H7N3OS/c12-8-2-1-6(5-11(8)13)7-3-9-10-4-7/h1-5,13H,(H,9,10)
InChIKeyOCPGNCGACXNUSL-UHFFFAOYSA-N
MW193.23 g/mol
LogP0.93
Rot. Bonds1

About 5-(1H-pyrazol-4-yl)-1-sulfanylpyridin-2-one

5-(1H-pyrazol-4-yl)-1-sulfanylpyridin-2-one (PubChem CID 175619890) has the molecular formula C8H7N3OS and a molecular weight of 193.23 g/mol. Its IUPAC name is 5-(1H-pyrazol-4-yl)-1-sulfanylpyridin-2-one.

Molecular Properties

Compound Name5-(1H-pyrazol-4-yl)-1-sulfanylpyridin-2-one
PubChem CID175619890
Molecular FormulaC8H7N3OS
Molecular Weight193.23 g/mol
Exact Mass193.03
IUPAC Name5-(1H-pyrazol-4-yl)-1-sulfanylpyridin-2-one
SMILESO=c1ccc(-c2cn[nH]c2)cn1S
InChIInChI=1S/C8H7N3OS/c12-8-2-1-6(5-11(8)13)7-3-9-10-4-7/h1-5,13H,(H,9,10)
InChIKeyOCPGNCGACXNUSL-UHFFFAOYSA-N
XLogP0.93
TPSA50.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.23
LogP ≤ 50.93
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-(1H-pyrazol-4-yl)-1-sulfanylpyridin-2-one?
The IUPAC name of 5-(1H-pyrazol-4-yl)-1-sulfanylpyridin-2-one (CID 175619890) is 5-(1H-pyrazol-4-yl)-1-sulfanylpyridin-2-one.
What is the SMILES notation for 5-(1H-pyrazol-4-yl)-1-sulfanylpyridin-2-one?
The canonical SMILES for 5-(1H-pyrazol-4-yl)-1-sulfanylpyridin-2-one is O=c1ccc(-c2cn[nH]c2)cn1S.
What is the InChIKey of 5-(1H-pyrazol-4-yl)-1-sulfanylpyridin-2-one?
The InChIKey is OCPGNCGACXNUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3OS/c12-8-2-1-6(5-11(8)13)7-3-9-10-4-7/h1-5,13H,(H,9,10).
What are the key properties of 5-(1H-pyrazol-4-yl)-1-sulfanylpyridin-2-one?
5-(1H-pyrazol-4-yl)-1-sulfanylpyridin-2-one has a molecular weight of 193.23 g/mol, XLogP of 0.93, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-pyrazol-4-yl)-1-sulfanylpyridin-2-one is sourced from PubChem (CID 175619890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).