1-[1-methyl-3-(thiolan-2-ylmethyl)pyrazol-5-yl]ethanone

C11H16N2OS — CID 115092703

IUPAC1-[1-methyl-3-(thiolan-2-ylmethyl)pyrazol-5-yl]ethanone
SMILESCC(=O)c1cc(CC2CCCS2)nn1C
InChIInChI=1S/C11H16N2OS/c1-8(14)11-7-9(12-13(11)2)6-10-4-3-5-15-10/h7,10H,3-6H2,1-2H3
InChIKeyFGCVBRGMNVSBDB-UHFFFAOYSA-N
MW224.33 g/mol
LogP2.06
Rot. Bonds3

About 1-[1-methyl-3-(thiolan-2-ylmethyl)pyrazol-5-yl]ethanone

1-[1-methyl-3-(thiolan-2-ylmethyl)pyrazol-5-yl]ethanone (PubChem CID 115092703) has the molecular formula C11H16N2OS and a molecular weight of 224.33 g/mol. Its IUPAC name is 1-[1-methyl-3-(thiolan-2-ylmethyl)pyrazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[1-methyl-3-(thiolan-2-ylmethyl)pyrazol-5-yl]ethanone
PubChem CID115092703
Molecular FormulaC11H16N2OS
Molecular Weight224.33 g/mol
Exact Mass224.10
IUPAC Name1-[1-methyl-3-(thiolan-2-ylmethyl)pyrazol-5-yl]ethanone
SMILESCC(=O)c1cc(CC2CCCS2)nn1C
InChIInChI=1S/C11H16N2OS/c1-8(14)11-7-9(12-13(11)2)6-10-4-3-5-15-10/h7,10H,3-6H2,1-2H3
InChIKeyFGCVBRGMNVSBDB-UHFFFAOYSA-N
XLogP2.06
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-3-(thian-4-ylmethyl)pyrazole-5-carboxylic acid
CID 115092425
1-(1-methyl-3-propylpyrazol-5-yl)ethanone
CID 58815494
1-[3-(2,2-dimethylpropyl)-1-methylpyrazol-5-yl]ethanone
CID 115093160
1-methyl-3-[(1-methylpiperidin-2-yl)methyl]pyrazole-5-carboxylic acid
CID 115092798
1-[2-(thiolan-2-ylmethyl)-1,3-thiazol-4-yl]propan-2-one
CID 115088642
1-(1-methyl-3-piperidin-2-ylpyrazol-5-yl)ethanone
CID 115092631
1-[1-methyl-3-(oxan-3-yl)pyrazol-5-yl]ethanone
CID 115092483
cyclohexyl-(3-ethyl-1-methylpyrazol-5-yl)methanone
CID 105076841
1-methyl-3-(pyrrolidin-3-ylmethyl)pyrazole-5-carboxylic acid
CID 115092355
1-methyl-3-(2-pyrrolidin-1-ylethyl)pyrazole-5-carboxylic acid
CID 115093232
3-methoxy-6-(thiolan-2-ylmethyl)pyridazin-4-amine
CID 117106065
methyl 2-(thiolan-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylate
CID 117134480

Frequently Asked Questions

What is the IUPAC name of 1-[1-methyl-3-(thiolan-2-ylmethyl)pyrazol-5-yl]ethanone?
The IUPAC name of 1-[1-methyl-3-(thiolan-2-ylmethyl)pyrazol-5-yl]ethanone (CID 115092703) is 1-[1-methyl-3-(thiolan-2-ylmethyl)pyrazol-5-yl]ethanone.
What is the SMILES notation for 1-[1-methyl-3-(thiolan-2-ylmethyl)pyrazol-5-yl]ethanone?
The canonical SMILES for 1-[1-methyl-3-(thiolan-2-ylmethyl)pyrazol-5-yl]ethanone is CC(=O)c1cc(CC2CCCS2)nn1C.
What is the InChIKey of 1-[1-methyl-3-(thiolan-2-ylmethyl)pyrazol-5-yl]ethanone?
The InChIKey is FGCVBRGMNVSBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2OS/c1-8(14)11-7-9(12-13(11)2)6-10-4-3-5-15-10/h7,10H,3-6H2,1-2H3.
What are the key properties of 1-[1-methyl-3-(thiolan-2-ylmethyl)pyrazol-5-yl]ethanone?
1-[1-methyl-3-(thiolan-2-ylmethyl)pyrazol-5-yl]ethanone has a molecular weight of 224.33 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-methyl-3-(thiolan-2-ylmethyl)pyrazol-5-yl]ethanone is sourced from PubChem (CID 115092703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).