2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-N-(2-methylsulfonylethyl)ethanamine

C12H23N3O2S — CID 55088669

IUPAC2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-N-(2-methylsulfonylethyl)ethanamine
SMILESCCc1c(C)nn(CCNCCS(C)(=O)=O)c1C
InChIInChI=1S/C12H23N3O2S/c1-5-12-10(2)14-15(11(12)3)8-6-13-7-9-18(4,16)17/h13H,5-9H2,1-4H3
InChIKeyZZRSDIDULNTTLO-UHFFFAOYSA-N
MW273.40 g/mol
LogP0.70
Rot. Bonds7

About 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-N-(2-methylsulfonylethyl)ethanamine

2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-N-(2-methylsulfonylethyl)ethanamine (PubChem CID 55088669) has the molecular formula C12H23N3O2S and a molecular weight of 273.40 g/mol. Its IUPAC name is 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-N-(2-methylsulfonylethyl)ethanamine.

Molecular Properties

Compound Name2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-N-(2-methylsulfonylethyl)ethanamine
PubChem CID55088669
Molecular FormulaC12H23N3O2S
Molecular Weight273.40 g/mol
Exact Mass273.15
IUPAC Name2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-N-(2-methylsulfonylethyl)ethanamine
SMILESCCc1c(C)nn(CCNCCS(C)(=O)=O)c1C
InChIInChI=1S/C12H23N3O2S/c1-5-12-10(2)14-15(11(12)3)8-6-13-7-9-18(4,16)17/h13H,5-9H2,1-4H3
InChIKeyZZRSDIDULNTTLO-UHFFFAOYSA-N
XLogP0.70
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-ethoxyethyl)-2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethanamine
CID 62564933
N-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]prop-2-yn-1-amine
CID 62566814
N-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]prop-2-en-1-amine
CID 62567598
N-[2-[1-(2-ethylsulfonylethyl)-3,5-dimethylpyrazol-4-yl]ethyl]propan-1-amine
CID 79225448
3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazole-4-carbaldehyde
CID 60915802
N-[[3,5-dimethyl-1-(2-propylsulfonylethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine
CID 106717707
N-[[3,5-dimethyl-1-(3-methylsulfonylpropyl)pyrazol-4-yl]methyl]cyclopropanamine
CID 55162738
N-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]heptan-2-amine
CID 62567200
2-[1-(3-ethylsulfonylpropyl)-3,5-dimethylpyrazol-4-yl]-N-methylethanamine
CID 65097356
methyl 3-[3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]-2-methylpropanoate
CID 65296474
1-[1-(3-ethylsulfonylpropyl)-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine
CID 65097691
2-[(4R)-2,5-dioxoimidazolidin-4-yl]-N-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]acetamide
CID 99954223

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-N-(2-methylsulfonylethyl)ethanamine?
The IUPAC name of 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-N-(2-methylsulfonylethyl)ethanamine (CID 55088669) is 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-N-(2-methylsulfonylethyl)ethanamine.
What is the SMILES notation for 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-N-(2-methylsulfonylethyl)ethanamine?
The canonical SMILES for 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-N-(2-methylsulfonylethyl)ethanamine is CCc1c(C)nn(CCNCCS(C)(=O)=O)c1C.
What is the InChIKey of 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-N-(2-methylsulfonylethyl)ethanamine?
The InChIKey is ZZRSDIDULNTTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O2S/c1-5-12-10(2)14-15(11(12)3)8-6-13-7-9-18(4,16)17/h13H,5-9H2,1-4H3.
What are the key properties of 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-N-(2-methylsulfonylethyl)ethanamine?
2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-N-(2-methylsulfonylethyl)ethanamine has a molecular weight of 273.40 g/mol, XLogP of 0.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-N-(2-methylsulfonylethyl)ethanamine is sourced from PubChem (CID 55088669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).