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

C12H20N4O3S2 — CID 66382558

IUPAC2-(4-amino-3,5-dimethylpyrazol-1-yl)-1-(3-methylsulfonylthiomorpholin-4-yl)ethanone
SMILESCc1nn(CC(=O)N2CCSCC2S(C)(=O)=O)c(C)c1N
InChIInChI=1S/C12H20N4O3S2/c1-8-12(13)9(2)16(14-8)6-10(17)15-4-5-20-7-11(15)21(3,18)19/h11H,4-7,13H2,1-3H3
InChIKeyOUNMYNMWHVLCRU-UHFFFAOYSA-N
MW332.45 g/mol
LogP0.03
Rot. Bonds3

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

2-(4-amino-3,5-dimethylpyrazol-1-yl)-1-(3-methylsulfonylthiomorpholin-4-yl)ethanone (PubChem CID 66382558) has the molecular formula C12H20N4O3S2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 2-(4-amino-3,5-dimethylpyrazol-1-yl)-1-(3-methylsulfonylthiomorpholin-4-yl)ethanone.

Molecular Properties

Compound Name2-(4-amino-3,5-dimethylpyrazol-1-yl)-1-(3-methylsulfonylthiomorpholin-4-yl)ethanone
PubChem CID66382558
Molecular FormulaC12H20N4O3S2
Molecular Weight332.45 g/mol
Exact Mass332.10
IUPAC Name2-(4-amino-3,5-dimethylpyrazol-1-yl)-1-(3-methylsulfonylthiomorpholin-4-yl)ethanone
SMILESCc1nn(CC(=O)N2CCSCC2S(C)(=O)=O)c(C)c1N
InChIInChI=1S/C12H20N4O3S2/c1-8-12(13)9(2)16(14-8)6-10(17)15-4-5-20-7-11(15)21(3,18)19/h11H,4-7,13H2,1-3H3
InChIKeyOUNMYNMWHVLCRU-UHFFFAOYSA-N
XLogP0.03
TPSA98.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3-methylsulfonylthiomorpholin-4-yl)-2-sulfanylethanone
CID 66382518
2-(4-amino-3,5-dimethylpyrazol-1-yl)-1-(1,4-thiazepan-4-yl)ethanone
CID 61418370
4-(3-methylsulfonylthiomorpholin-4-yl)-4-oxobutanoic acid
CID 66384140
3-(3-methylsulfonylthiomorpholin-4-yl)-3-oxopropanethioamide
CID 66384218
2-(2-aminoethoxy)-1-(3-methylsulfonylthiomorpholin-4-yl)ethanone
CID 79478289
2-(4-amino-3,5-dimethylpyrazol-1-yl)-1-(2-methylpiperidin-1-yl)ethanone
CID 43382384
3-chloro-1-(3-methylsulfonylthiomorpholin-4-yl)propan-1-one
CID 66384162
2-(4-amino-3,5-dimethylpyrazol-1-yl)-1-(2,3-dimethylpiperidin-1-yl)ethanone
CID 62124766
(3S)-3-(aminomethyl)-5-methyl-1-(3-methylsulfonylthiomorpholin-4-yl)hexan-1-one
CID 66384023
4-chloro-1-(3-methylsulfonylthiomorpholin-4-yl)butan-1-one
CID 66383779
2-(4-methylphenyl)sulfanyl-1-[(3R)-3-methylsulfonylthiomorpholin-4-yl]ethanone
CID 125130608
5-amino-4-methyl-1-(3-methylsulfonylthiomorpholin-4-yl)pentan-1-one
CID 82688884

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-3,5-dimethylpyrazol-1-yl)-1-(3-methylsulfonylthiomorpholin-4-yl)ethanone?
The IUPAC name of 2-(4-amino-3,5-dimethylpyrazol-1-yl)-1-(3-methylsulfonylthiomorpholin-4-yl)ethanone (CID 66382558) is 2-(4-amino-3,5-dimethylpyrazol-1-yl)-1-(3-methylsulfonylthiomorpholin-4-yl)ethanone.
What is the SMILES notation for 2-(4-amino-3,5-dimethylpyrazol-1-yl)-1-(3-methylsulfonylthiomorpholin-4-yl)ethanone?
The canonical SMILES for 2-(4-amino-3,5-dimethylpyrazol-1-yl)-1-(3-methylsulfonylthiomorpholin-4-yl)ethanone is Cc1nn(CC(=O)N2CCSCC2S(C)(=O)=O)c(C)c1N.
What is the InChIKey of 2-(4-amino-3,5-dimethylpyrazol-1-yl)-1-(3-methylsulfonylthiomorpholin-4-yl)ethanone?
The InChIKey is OUNMYNMWHVLCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3S2/c1-8-12(13)9(2)16(14-8)6-10(17)15-4-5-20-7-11(15)21(3,18)19/h11H,4-7,13H2,1-3H3.
What are the key properties of 2-(4-amino-3,5-dimethylpyrazol-1-yl)-1-(3-methylsulfonylthiomorpholin-4-yl)ethanone?
2-(4-amino-3,5-dimethylpyrazol-1-yl)-1-(3-methylsulfonylthiomorpholin-4-yl)ethanone has a molecular weight of 332.45 g/mol, XLogP of 0.03, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-3,5-dimethylpyrazol-1-yl)-1-(3-methylsulfonylthiomorpholin-4-yl)ethanone is sourced from PubChem (CID 66382558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).