2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(thian-2-yl)ethanone

C12H17ClN2OS — CID 80621835

IUPAC2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(thian-2-yl)ethanone
SMILESCc1nn(C)c(CC(=O)C2CCCCS2)c1Cl
InChIInChI=1S/C12H17ClN2OS/c1-8-12(13)9(15(2)14-8)7-10(16)11-5-3-4-6-17-11/h11H,3-7H2,1-2H3
InChIKeyIBEYUZYDOGPMSV-UHFFFAOYSA-N
MW272.80 g/mol
LogP2.78
Rot. Bonds3

About 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(thian-2-yl)ethanone

2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(thian-2-yl)ethanone (PubChem CID 80621835) has the molecular formula C12H17ClN2OS and a molecular weight of 272.80 g/mol. Its IUPAC name is 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(thian-2-yl)ethanone.

Molecular Properties

Compound Name2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(thian-2-yl)ethanone
PubChem CID80621835
Molecular FormulaC12H17ClN2OS
Molecular Weight272.80 g/mol
Exact Mass272.08
IUPAC Name2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(thian-2-yl)ethanone
SMILESCc1nn(C)c(CC(=O)C2CCCCS2)c1Cl
InChIInChI=1S/C12H17ClN2OS/c1-8-12(13)9(15(2)14-8)7-10(16)11-5-3-4-6-17-11/h11H,3-7H2,1-2H3
InChIKeyIBEYUZYDOGPMSV-UHFFFAOYSA-N
XLogP2.78
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.80
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(thiolan-2-yl)ethanone
CID 80621937
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(2-methylcyclopentyl)ethanone
CID 107187121
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-cyclohexylbutan-2-one
CID 114979075
5-chloro-1-(4-chloro-1,3-dimethylpyrazol-5-yl)pentan-2-one
CID 66045871
3-amino-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-methylbutan-2-one
CID 116560270
1-(1-aminocyclopentyl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)ethanone
CID 116558902
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(thiolan-2-yl)ethanamine
CID 80621779
2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanone
CID 103344891
1-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]azepan-2-yl]propan-2-one
CID 79560603
4-amino-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-methylpentan-2-one
CID 116581212
1-(4-chloro-1,3-dimethylpyrazol-5-yl)heptan-2-one
CID 114979229
3-amino-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-ethylpentan-2-one
CID 116592816

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(thian-2-yl)ethanone?
The IUPAC name of 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(thian-2-yl)ethanone (CID 80621835) is 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(thian-2-yl)ethanone.
What is the SMILES notation for 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(thian-2-yl)ethanone?
The canonical SMILES for 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(thian-2-yl)ethanone is Cc1nn(C)c(CC(=O)C2CCCCS2)c1Cl.
What is the InChIKey of 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(thian-2-yl)ethanone?
The InChIKey is IBEYUZYDOGPMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2OS/c1-8-12(13)9(15(2)14-8)7-10(16)11-5-3-4-6-17-11/h11H,3-7H2,1-2H3.
What are the key properties of 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(thian-2-yl)ethanone?
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(thian-2-yl)ethanone has a molecular weight of 272.80 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(thian-2-yl)ethanone is sourced from PubChem (CID 80621835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).