1-[5-methylsulfanyl-3-(1,3-thiazol-2-yl)pyrazol-1-yl]ethanone

C9H9N3OS2 — CID 2740140

IUPAC1-[5-methylsulfanyl-3-(1,3-thiazol-2-yl)pyrazol-1-yl]ethanone
SMILESCSc1cc(-c2nccs2)nn1C(C)=O
InChIInChI=1S/C9H9N3OS2/c1-6(13)12-8(14-2)5-7(11-12)9-10-3-4-15-9/h3-5H,1-2H3
InChIKeyPOQPVXWFJRNSAU-UHFFFAOYSA-N
MW239.33 g/mol
LogP2.39
Rot. Bonds2

About 1-[5-methylsulfanyl-3-(1,3-thiazol-2-yl)pyrazol-1-yl]ethanone

1-[5-methylsulfanyl-3-(1,3-thiazol-2-yl)pyrazol-1-yl]ethanone (PubChem CID 2740140) has the molecular formula C9H9N3OS2 and a molecular weight of 239.33 g/mol. Its IUPAC name is 1-[5-methylsulfanyl-3-(1,3-thiazol-2-yl)pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[5-methylsulfanyl-3-(1,3-thiazol-2-yl)pyrazol-1-yl]ethanone
PubChem CID2740140
Molecular FormulaC9H9N3OS2
Molecular Weight239.33 g/mol
Exact Mass239.02
IUPAC Name1-[5-methylsulfanyl-3-(1,3-thiazol-2-yl)pyrazol-1-yl]ethanone
SMILESCSc1cc(-c2nccs2)nn1C(C)=O
InChIInChI=1S/C9H9N3OS2/c1-6(13)12-8(14-2)5-7(11-12)9-10-3-4-15-9/h3-5H,1-2H3
InChIKeyPOQPVXWFJRNSAU-UHFFFAOYSA-N
XLogP2.39
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.33
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-methylsulfanyl-3-(1,3-thiazol-2-yl)pyrazol-1-yl]ethanone?
The IUPAC name of 1-[5-methylsulfanyl-3-(1,3-thiazol-2-yl)pyrazol-1-yl]ethanone (CID 2740140) is 1-[5-methylsulfanyl-3-(1,3-thiazol-2-yl)pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[5-methylsulfanyl-3-(1,3-thiazol-2-yl)pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[5-methylsulfanyl-3-(1,3-thiazol-2-yl)pyrazol-1-yl]ethanone is CSc1cc(-c2nccs2)nn1C(C)=O.
What is the InChIKey of 1-[5-methylsulfanyl-3-(1,3-thiazol-2-yl)pyrazol-1-yl]ethanone?
The InChIKey is POQPVXWFJRNSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3OS2/c1-6(13)12-8(14-2)5-7(11-12)9-10-3-4-15-9/h3-5H,1-2H3.
What are the key properties of 1-[5-methylsulfanyl-3-(1,3-thiazol-2-yl)pyrazol-1-yl]ethanone?
1-[5-methylsulfanyl-3-(1,3-thiazol-2-yl)pyrazol-1-yl]ethanone has a molecular weight of 239.33 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-methylsulfanyl-3-(1,3-thiazol-2-yl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 2740140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).