3-(pyridin-2-ylsulfanylmethyl)-1,4-dihydropyrazol-5-one

C9H9N3OS — CID 2799647

IUPAC3-(pyridin-2-ylsulfanylmethyl)-1,4-dihydropyrazol-5-one
SMILESO=C1CC(CSc2ccccn2)=NN1
InChIInChI=1S/C9H9N3OS/c13-8-5-7(11-12-8)6-14-9-3-1-2-4-10-9/h1-4H,5-6H2,(H,12,13)
InChIKeyJTJOELPUWRSMEQ-UHFFFAOYSA-N
MW207.26 g/mol
LogP1.05
Rot. Bonds3

About 3-(pyridin-2-ylsulfanylmethyl)-1,4-dihydropyrazol-5-one

3-(pyridin-2-ylsulfanylmethyl)-1,4-dihydropyrazol-5-one (PubChem CID 2799647) has the molecular formula C9H9N3OS and a molecular weight of 207.26 g/mol. Its IUPAC name is 3-(pyridin-2-ylsulfanylmethyl)-1,4-dihydropyrazol-5-one.

Molecular Properties

Compound Name3-(pyridin-2-ylsulfanylmethyl)-1,4-dihydropyrazol-5-one
PubChem CID2799647
Molecular FormulaC9H9N3OS
Molecular Weight207.26 g/mol
Exact Mass207.05
IUPAC Name3-(pyridin-2-ylsulfanylmethyl)-1,4-dihydropyrazol-5-one
SMILESO=C1CC(CSc2ccccn2)=NN1
InChIInChI=1S/C9H9N3OS/c13-8-5-7(11-12-8)6-14-9-3-1-2-4-10-9/h1-4H,5-6H2,(H,12,13)
InChIKeyJTJOELPUWRSMEQ-UHFFFAOYSA-N
XLogP1.05
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.26
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(pyridin-2-ylsulfanylmethyl)-1,4-dihydropyrazol-5-one?
The IUPAC name of 3-(pyridin-2-ylsulfanylmethyl)-1,4-dihydropyrazol-5-one (CID 2799647) is 3-(pyridin-2-ylsulfanylmethyl)-1,4-dihydropyrazol-5-one.
What is the SMILES notation for 3-(pyridin-2-ylsulfanylmethyl)-1,4-dihydropyrazol-5-one?
The canonical SMILES for 3-(pyridin-2-ylsulfanylmethyl)-1,4-dihydropyrazol-5-one is O=C1CC(CSc2ccccn2)=NN1.
What is the InChIKey of 3-(pyridin-2-ylsulfanylmethyl)-1,4-dihydropyrazol-5-one?
The InChIKey is JTJOELPUWRSMEQ-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/h1-4H,5-6H2,(H,12,13).
What are the key properties of 3-(pyridin-2-ylsulfanylmethyl)-1,4-dihydropyrazol-5-one?
3-(pyridin-2-ylsulfanylmethyl)-1,4-dihydropyrazol-5-one has a molecular weight of 207.26 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyridin-2-ylsulfanylmethyl)-1,4-dihydropyrazol-5-one is sourced from PubChem (CID 2799647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).