2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanone

C14H21ClN2OS2 — CID 103344891

IUPAC2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanone
SMILESCCc1nn(C)c(CC(=O)C2CSC(C)C(C)S2)c1Cl
InChIInChI=1S/C14H21ClN2OS2/c1-5-10-14(15)11(17(4)16-10)6-12(18)13-7-19-8(2)9(3)20-13/h8-9,13H,5-7H2,1-4H3
InChIKeyRAYJAWMQXUECIL-UHFFFAOYSA-N
MW332.92 g/mol
LogP3.37
Rot. Bonds4

About 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanone

2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanone (PubChem CID 103344891) has the molecular formula C14H21ClN2OS2 and a molecular weight of 332.92 g/mol. Its IUPAC name is 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanone.

Molecular Properties

Compound Name2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanone
PubChem CID103344891
Molecular FormulaC14H21ClN2OS2
Molecular Weight332.92 g/mol
Exact Mass332.08
IUPAC Name2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanone
SMILESCCc1nn(C)c(CC(=O)C2CSC(C)C(C)S2)c1Cl
InChIInChI=1S/C14H21ClN2OS2/c1-5-10-14(15)11(17(4)16-10)6-12(18)13-7-19-8(2)9(3)20-13/h8-9,13H,5-7H2,1-4H3
InChIKeyRAYJAWMQXUECIL-UHFFFAOYSA-N
XLogP3.37
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.92
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(azetidin-3-yl)-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)ethanone
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CID 114980531
1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-(ethylamino)propan-2-one
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3-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methylhexan-2-one
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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanone?
The IUPAC name of 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanone (CID 103344891) is 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanone.
What is the SMILES notation for 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanone?
The canonical SMILES for 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanone is CCc1nn(C)c(CC(=O)C2CSC(C)C(C)S2)c1Cl.
What is the InChIKey of 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanone?
The InChIKey is RAYJAWMQXUECIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2OS2/c1-5-10-14(15)11(17(4)16-10)6-12(18)13-7-19-8(2)9(3)20-13/h8-9,13H,5-7H2,1-4H3.
What are the key properties of 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanone?
2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanone has a molecular weight of 332.92 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanone is sourced from PubChem (CID 103344891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).