2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(thiolan-2-yl)ethanone

C12H17ClN2OS — CID 80621937

IUPAC2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(thiolan-2-yl)ethanone
SMILESCCn1nc(C)c(Cl)c1CC(=O)C1CCCS1
InChIInChI=1S/C12H17ClN2OS/c1-3-15-9(12(13)8(2)14-15)7-10(16)11-5-4-6-17-11/h11H,3-7H2,1-2H3
InChIKeyRZXKFXYJIWDTQO-UHFFFAOYSA-N
MW272.80 g/mol
LogP2.87
Rot. Bonds4

About 2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(thiolan-2-yl)ethanone

2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(thiolan-2-yl)ethanone (PubChem CID 80621937) has the molecular formula C12H17ClN2OS and a molecular weight of 272.80 g/mol. Its IUPAC name is 2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(thiolan-2-yl)ethanone.

Molecular Properties

Compound Name2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(thiolan-2-yl)ethanone
PubChem CID80621937
Molecular FormulaC12H17ClN2OS
Molecular Weight272.80 g/mol
Exact Mass272.08
IUPAC Name2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(thiolan-2-yl)ethanone
SMILESCCn1nc(C)c(Cl)c1CC(=O)C1CCCS1
InChIInChI=1S/C12H17ClN2OS/c1-3-15-9(12(13)8(2)14-15)7-10(16)11-5-4-6-17-11/h11H,3-7H2,1-2H3
InChIKeyRZXKFXYJIWDTQO-UHFFFAOYSA-N
XLogP2.87
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.80
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(thiolan-2-yl)ethanone?
The IUPAC name of 2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(thiolan-2-yl)ethanone (CID 80621937) is 2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(thiolan-2-yl)ethanone.
What is the SMILES notation for 2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(thiolan-2-yl)ethanone?
The canonical SMILES for 2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(thiolan-2-yl)ethanone is CCn1nc(C)c(Cl)c1CC(=O)C1CCCS1.
What is the InChIKey of 2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(thiolan-2-yl)ethanone?
The InChIKey is RZXKFXYJIWDTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2OS/c1-3-15-9(12(13)8(2)14-15)7-10(16)11-5-4-6-17-11/h11H,3-7H2,1-2H3.
What are the key properties of 2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(thiolan-2-yl)ethanone?
2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(thiolan-2-yl)ethanone has a molecular weight of 272.80 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(thiolan-2-yl)ethanone is sourced from PubChem (CID 80621937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).