1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(1-ethylpyrazol-4-yl)ethanamine

C13H23N3O2S — CID 115336818

IUPAC1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(1-ethylpyrazol-4-yl)ethanamine
SMILESCCNC(Cc1cnn(CC)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H23N3O2S/c1-3-14-13(12-5-6-19(17,18)10-12)7-11-8-15-16(4-2)9-11/h8-9,12-14H,3-7,10H2,1-2H3
InChIKeyNMKNXWSUTSQSAF-UHFFFAOYSA-N
MW285.41 g/mol
LogP0.86
Rot. Bonds6

About 1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(1-ethylpyrazol-4-yl)ethanamine

1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(1-ethylpyrazol-4-yl)ethanamine (PubChem CID 115336818) has the molecular formula C13H23N3O2S and a molecular weight of 285.41 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(1-ethylpyrazol-4-yl)ethanamine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(1-ethylpyrazol-4-yl)ethanamine
PubChem CID115336818
Molecular FormulaC13H23N3O2S
Molecular Weight285.41 g/mol
Exact Mass285.15
IUPAC Name1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(1-ethylpyrazol-4-yl)ethanamine
SMILESCCNC(Cc1cnn(CC)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H23N3O2S/c1-3-14-13(12-5-6-19(17,18)10-12)7-11-8-15-16(4-2)9-11/h8-9,12-14H,3-7,10H2,1-2H3
InChIKeyNMKNXWSUTSQSAF-UHFFFAOYSA-N
XLogP0.86
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(1-methylpyrazol-4-yl)ethanamine
CID 115336880
N-ethyl-2-(1-ethylpyrazol-4-yl)-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethanamine
CID 115998211
1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(4-fluorophenyl)ethanamine
CID 64905384
1-(1,4-dimethylpiperazin-2-yl)-N-ethyl-2-(1-ethylpyrazol-4-yl)ethanamine
CID 79658853
1-(1,1-dioxothiolan-3-yl)-3-(1-ethylpyrazol-4-yl)-N-methylpropan-2-amine
CID 105114914
1-cyclooctyl-2-(1-ethylpyrazol-4-yl)-N-methylethanamine
CID 80603195
N-[1-(4-ethylcyclohexyl)-2-(1-ethylpyrazol-4-yl)ethyl]propan-1-amine
CID 65393126
N-[1-(1,1-dioxothiolan-3-yl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 115337026
2-(1-ethylpyrazol-4-yl)-N-methyl-1-(oxan-4-yl)ethanamine
CID 65334757
1-(1,1-dioxothiolan-3-yl)-N-ethyl-3-phenylpropan-1-amine
CID 62881944
1-(1,1-dioxothiolan-3-yl)-N-methyl-3-(1-methylpyrazol-4-yl)propan-1-amine
CID 103011871
2-(5-chloro-2-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)-N-ethylethanamine
CID 103049013

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(1-ethylpyrazol-4-yl)ethanamine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(1-ethylpyrazol-4-yl)ethanamine (CID 115336818) is 1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(1-ethylpyrazol-4-yl)ethanamine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(1-ethylpyrazol-4-yl)ethanamine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(1-ethylpyrazol-4-yl)ethanamine is CCNC(Cc1cnn(CC)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(1-ethylpyrazol-4-yl)ethanamine?
The InChIKey is NMKNXWSUTSQSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2S/c1-3-14-13(12-5-6-19(17,18)10-12)7-11-8-15-16(4-2)9-11/h8-9,12-14H,3-7,10H2,1-2H3.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(1-ethylpyrazol-4-yl)ethanamine?
1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(1-ethylpyrazol-4-yl)ethanamine has a molecular weight of 285.41 g/mol, XLogP of 0.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(1-ethylpyrazol-4-yl)ethanamine is sourced from PubChem (CID 115336818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).