2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(3-ethyl-1,4-dithian-2-yl)ethanone

C15H23ClN2OS2 — CID 115385855

IUPAC2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(3-ethyl-1,4-dithian-2-yl)ethanone
SMILESCCc1nn(CC)c(CC(=O)C2SCCSC2CC)c1Cl
InChIInChI=1S/C15H23ClN2OS2/c1-4-10-14(16)11(18(6-3)17-10)9-12(19)15-13(5-2)20-7-8-21-15/h13,15H,4-9H2,1-3H3
InChIKeyNOTXCDRBIGJTDA-UHFFFAOYSA-N
MW346.95 g/mol
LogP3.86
Rot. Bonds6

About 2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(3-ethyl-1,4-dithian-2-yl)ethanone

2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(3-ethyl-1,4-dithian-2-yl)ethanone (PubChem CID 115385855) has the molecular formula C15H23ClN2OS2 and a molecular weight of 346.95 g/mol. Its IUPAC name is 2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(3-ethyl-1,4-dithian-2-yl)ethanone.

Molecular Properties

Compound Name2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(3-ethyl-1,4-dithian-2-yl)ethanone
PubChem CID115385855
Molecular FormulaC15H23ClN2OS2
Molecular Weight346.95 g/mol
Exact Mass346.09
IUPAC Name2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(3-ethyl-1,4-dithian-2-yl)ethanone
SMILESCCc1nn(CC)c(CC(=O)C2SCCSC2CC)c1Cl
InChIInChI=1S/C15H23ClN2OS2/c1-4-10-14(16)11(18(6-3)17-10)9-12(19)15-13(5-2)20-7-8-21-15/h13,15H,4-9H2,1-3H3
InChIKeyNOTXCDRBIGJTDA-UHFFFAOYSA-N
XLogP3.86
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.95
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(azepan-2-yl)-2-(4-chloro-1,3-diethylpyrazol-5-yl)ethanone
CID 116582605
1-amino-3-(4-chloro-1,3-diethylpyrazol-5-yl)propan-2-one
CID 116548422
2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-morpholin-3-ylethanone
CID 116576301
4-amino-1-(4-chloro-1,3-diethylpyrazol-5-yl)-3,3,4-trimethylpentan-2-one
CID 116573649
1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-methylpent-3-en-2-one
CID 103455647
1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-ethyl-3-hydroxyhexan-2-one
CID 103458608
1-(4-chloro-1,3-diethylpyrazol-5-yl)-3-(ethylamino)propan-2-one
CID 116562558
1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-ethylhex-3-en-2-one
CID 103458953
8-amino-1-(4-chloro-1,3-diethylpyrazol-5-yl)octan-2-one
CID 116551505
1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-(diethylamino)butan-2-one
CID 79077087
2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(4-methylthiadiazol-5-yl)ethanone
CID 105111157
1-(4-chloro-1,3-diethylpyrazol-5-yl)-4,6,6-trimethylheptan-2-one
CID 115778561

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(3-ethyl-1,4-dithian-2-yl)ethanone?
The IUPAC name of 2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(3-ethyl-1,4-dithian-2-yl)ethanone (CID 115385855) is 2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(3-ethyl-1,4-dithian-2-yl)ethanone.
What is the SMILES notation for 2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(3-ethyl-1,4-dithian-2-yl)ethanone?
The canonical SMILES for 2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(3-ethyl-1,4-dithian-2-yl)ethanone is CCc1nn(CC)c(CC(=O)C2SCCSC2CC)c1Cl.
What is the InChIKey of 2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(3-ethyl-1,4-dithian-2-yl)ethanone?
The InChIKey is NOTXCDRBIGJTDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2OS2/c1-4-10-14(16)11(18(6-3)17-10)9-12(19)15-13(5-2)20-7-8-21-15/h13,15H,4-9H2,1-3H3.
What are the key properties of 2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(3-ethyl-1,4-dithian-2-yl)ethanone?
2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(3-ethyl-1,4-dithian-2-yl)ethanone has a molecular weight of 346.95 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(3-ethyl-1,4-dithian-2-yl)ethanone is sourced from PubChem (CID 115385855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).