2-(4-amino-3,5-dimethylpyrazol-1-yl)-1-(1,4-thiazepan-4-yl)ethanone

C12H20N4OS — CID 61418370

IUPAC2-(4-amino-3,5-dimethylpyrazol-1-yl)-1-(1,4-thiazepan-4-yl)ethanone
SMILESCc1nn(CC(=O)N2CCCSCC2)c(C)c1N
InChIInChI=1S/C12H20N4OS/c1-9-12(13)10(2)16(14-9)8-11(17)15-4-3-6-18-7-5-15/h3-8,13H2,1-2H3
InChIKeyLVLPRCXRHCFISA-UHFFFAOYSA-N
MW268.39 g/mol
LogP1.05
Rot. Bonds2

About 2-(4-amino-3,5-dimethylpyrazol-1-yl)-1-(1,4-thiazepan-4-yl)ethanone

2-(4-amino-3,5-dimethylpyrazol-1-yl)-1-(1,4-thiazepan-4-yl)ethanone (PubChem CID 61418370) has the molecular formula C12H20N4OS and a molecular weight of 268.39 g/mol. Its IUPAC name is 2-(4-amino-3,5-dimethylpyrazol-1-yl)-1-(1,4-thiazepan-4-yl)ethanone.

Molecular Properties

Compound Name2-(4-amino-3,5-dimethylpyrazol-1-yl)-1-(1,4-thiazepan-4-yl)ethanone
PubChem CID61418370
Molecular FormulaC12H20N4OS
Molecular Weight268.39 g/mol
Exact Mass268.14
IUPAC Name2-(4-amino-3,5-dimethylpyrazol-1-yl)-1-(1,4-thiazepan-4-yl)ethanone
SMILESCc1nn(CC(=O)N2CCCSCC2)c(C)c1N
InChIInChI=1S/C12H20N4OS/c1-9-12(13)10(2)16(14-9)8-11(17)15-4-3-6-18-7-5-15/h3-8,13H2,1-2H3
InChIKeyLVLPRCXRHCFISA-UHFFFAOYSA-N
XLogP1.05
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.39
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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methyl 4-[2-(4-amino-3,5-dimethylpyrazol-1-yl)acetyl]piperazine-1-carboxylate
CID 61138194
(2-oxo-2-pyrrolidin-1-ylethyl) 2-(4-amino-3,5-dimethylpyrazol-1-yl)acetate
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2-(4-amino-3,5-dimethylpyrazol-1-yl)-1-(3-hydroxypiperidin-1-yl)ethanone
CID 43502718
2-(4-amino-3,5-dimethylpyrazol-1-yl)-1-(4-propylpiperazin-1-yl)ethanone
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2-(4-amino-3,5-dimethylpyrazol-1-yl)-1-(3-methylsulfonylthiomorpholin-4-yl)ethanone
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2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-pyrrolidin-1-ylethanone
CID 39891679
2-(4-amino-3,5-dimethylpyrazol-1-yl)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 104966869
2-(4-amino-3,5-dimethylpyrazol-1-yl)-1-(2-methylpiperidin-1-yl)ethanone
CID 43382384
3,5-dimethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrazole-4-carbaldehyde
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Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-3,5-dimethylpyrazol-1-yl)-1-(1,4-thiazepan-4-yl)ethanone?
The IUPAC name of 2-(4-amino-3,5-dimethylpyrazol-1-yl)-1-(1,4-thiazepan-4-yl)ethanone (CID 61418370) is 2-(4-amino-3,5-dimethylpyrazol-1-yl)-1-(1,4-thiazepan-4-yl)ethanone.
What is the SMILES notation for 2-(4-amino-3,5-dimethylpyrazol-1-yl)-1-(1,4-thiazepan-4-yl)ethanone?
The canonical SMILES for 2-(4-amino-3,5-dimethylpyrazol-1-yl)-1-(1,4-thiazepan-4-yl)ethanone is Cc1nn(CC(=O)N2CCCSCC2)c(C)c1N.
What is the InChIKey of 2-(4-amino-3,5-dimethylpyrazol-1-yl)-1-(1,4-thiazepan-4-yl)ethanone?
The InChIKey is LVLPRCXRHCFISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4OS/c1-9-12(13)10(2)16(14-9)8-11(17)15-4-3-6-18-7-5-15/h3-8,13H2,1-2H3.
What are the key properties of 2-(4-amino-3,5-dimethylpyrazol-1-yl)-1-(1,4-thiazepan-4-yl)ethanone?
2-(4-amino-3,5-dimethylpyrazol-1-yl)-1-(1,4-thiazepan-4-yl)ethanone has a molecular weight of 268.39 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-3,5-dimethylpyrazol-1-yl)-1-(1,4-thiazepan-4-yl)ethanone is sourced from PubChem (CID 61418370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).