5-(pyridin-2-ylsulfanylmethyl)-1,2-dihydropyrazol-3-one

C9H9N3OS — CID 34363638

IUPAC5-(pyridin-2-ylsulfanylmethyl)-1,2-dihydropyrazol-3-one
SMILESO=c1cc(CSc2ccccn2)[nH][nH]1
InChIInChI=1S/C9H9N3OS/c13-8-5-7(11-12-8)6-14-9-3-1-2-4-10-9/h1-5H,6H2,(H2,11,12,13)
InChIKeyNAFSPQGYMIXISI-UHFFFAOYSA-N
MW207.26 g/mol
LogP1.39
Rot. Bonds3

About 5-(pyridin-2-ylsulfanylmethyl)-1,2-dihydropyrazol-3-one

5-(pyridin-2-ylsulfanylmethyl)-1,2-dihydropyrazol-3-one (PubChem CID 34363638) has the molecular formula C9H9N3OS and a molecular weight of 207.26 g/mol. Its IUPAC name is 5-(pyridin-2-ylsulfanylmethyl)-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-(pyridin-2-ylsulfanylmethyl)-1,2-dihydropyrazol-3-one
PubChem CID34363638
Molecular FormulaC9H9N3OS
Molecular Weight207.26 g/mol
Exact Mass207.05
IUPAC Name5-(pyridin-2-ylsulfanylmethyl)-1,2-dihydropyrazol-3-one
SMILESO=c1cc(CSc2ccccn2)[nH][nH]1
InChIInChI=1S/C9H9N3OS/c13-8-5-7(11-12-8)6-14-9-3-1-2-4-10-9/h1-5H,6H2,(H2,11,12,13)
InChIKeyNAFSPQGYMIXISI-UHFFFAOYSA-N
XLogP1.39
TPSA61.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.26
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(pyridin-2-ylsulfanylmethyl)-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-(pyridin-2-ylsulfanylmethyl)-1,2-dihydropyrazol-3-one (CID 34363638) is 5-(pyridin-2-ylsulfanylmethyl)-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-(pyridin-2-ylsulfanylmethyl)-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-(pyridin-2-ylsulfanylmethyl)-1,2-dihydropyrazol-3-one is O=c1cc(CSc2ccccn2)[nH][nH]1.
What is the InChIKey of 5-(pyridin-2-ylsulfanylmethyl)-1,2-dihydropyrazol-3-one?
The InChIKey is NAFSPQGYMIXISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3OS/c13-8-5-7(11-12-8)6-14-9-3-1-2-4-10-9/h1-5H,6H2,(H2,11,12,13).
What are the key properties of 5-(pyridin-2-ylsulfanylmethyl)-1,2-dihydropyrazol-3-one?
5-(pyridin-2-ylsulfanylmethyl)-1,2-dihydropyrazol-3-one has a molecular weight of 207.26 g/mol, XLogP of 1.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(pyridin-2-ylsulfanylmethyl)-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 34363638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).