2-(1,1-dioxothiolan-3-yl)-1-(4-methoxy-1-methylpyrazol-5-yl)ethanamine

C11H19N3O3S — CID 105186241

IUPAC2-(1,1-dioxothiolan-3-yl)-1-(4-methoxy-1-methylpyrazol-5-yl)ethanamine
SMILESCOc1cnn(C)c1C(N)CC1CCS(=O)(=O)C1
InChIInChI=1S/C11H19N3O3S/c1-14-11(10(17-2)6-13-14)9(12)5-8-3-4-18(15,16)7-8/h6,8-9H,3-5,7,12H2,1-2H3
InChIKeyVCKHOBITSULTSW-UHFFFAOYSA-N
MW273.36 g/mol
LogP0.25
Rot. Bonds4

About 2-(1,1-dioxothiolan-3-yl)-1-(4-methoxy-1-methylpyrazol-5-yl)ethanamine

2-(1,1-dioxothiolan-3-yl)-1-(4-methoxy-1-methylpyrazol-5-yl)ethanamine (PubChem CID 105186241) has the molecular formula C11H19N3O3S and a molecular weight of 273.36 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-1-(4-methoxy-1-methylpyrazol-5-yl)ethanamine.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-1-(4-methoxy-1-methylpyrazol-5-yl)ethanamine
PubChem CID105186241
Molecular FormulaC11H19N3O3S
Molecular Weight273.36 g/mol
Exact Mass273.11
IUPAC Name2-(1,1-dioxothiolan-3-yl)-1-(4-methoxy-1-methylpyrazol-5-yl)ethanamine
SMILESCOc1cnn(C)c1C(N)CC1CCS(=O)(=O)C1
InChIInChI=1S/C11H19N3O3S/c1-14-11(10(17-2)6-13-14)9(12)5-8-3-4-18(15,16)7-8/h6,8-9H,3-5,7,12H2,1-2H3
InChIKeyVCKHOBITSULTSW-UHFFFAOYSA-N
XLogP0.25
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,1-dioxothiolan-3-yl)-1-(2-methylpyrazol-3-yl)ethanamine
CID 105148582
2-(1,4-dimethylpiperazin-2-yl)-1-(4-methoxy-1-methylpyrazol-5-yl)ethanamine
CID 114659615
[(1,1-dioxothiolan-3-yl)-(4-methoxy-1-methylpyrazol-5-yl)methyl]hydrazine
CID 105258954
2-(1,1-dioxothiolan-3-yl)-1-(3-methoxypyrazin-2-yl)ethanamine
CID 105178630
2-(1,1-dioxothiolan-3-yl)-1-(4-methoxy-2,5-dimethylphenyl)ethanamine
CID 105179040
cyclopropyl-(4-methoxy-1-methylpyrazol-5-yl)methanamine
CID 114646874
2-(1,1-dioxothiolan-3-yl)-1-(4-methyl-3-pyridinyl)ethanamine
CID 105164207
(1,1-dioxothiolan-3-yl)-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methanamine
CID 114659408
1-(2,6-dimethoxyphenyl)-2-(1,1-dioxothiolan-3-yl)ethanol
CID 105131622
1-(1,1-dioxothiolan-3-yl)-3-(2-methoxyphenyl)propan-2-amine
CID 105107411
2-(1,1-dioxothiolan-3-yl)-1-(3-ethyltriazol-4-yl)ethanamine
CID 114213581
2-(1-adamantyl)-1-(4-methoxy-1-methylpyrazol-5-yl)ethanamine
CID 105047254

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-1-(4-methoxy-1-methylpyrazol-5-yl)ethanamine?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-1-(4-methoxy-1-methylpyrazol-5-yl)ethanamine (CID 105186241) is 2-(1,1-dioxothiolan-3-yl)-1-(4-methoxy-1-methylpyrazol-5-yl)ethanamine.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-1-(4-methoxy-1-methylpyrazol-5-yl)ethanamine?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-1-(4-methoxy-1-methylpyrazol-5-yl)ethanamine is COc1cnn(C)c1C(N)CC1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-1-(4-methoxy-1-methylpyrazol-5-yl)ethanamine?
The InChIKey is VCKHOBITSULTSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O3S/c1-14-11(10(17-2)6-13-14)9(12)5-8-3-4-18(15,16)7-8/h6,8-9H,3-5,7,12H2,1-2H3.
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-1-(4-methoxy-1-methylpyrazol-5-yl)ethanamine?
2-(1,1-dioxothiolan-3-yl)-1-(4-methoxy-1-methylpyrazol-5-yl)ethanamine has a molecular weight of 273.36 g/mol, XLogP of 0.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-1-(4-methoxy-1-methylpyrazol-5-yl)ethanamine is sourced from PubChem (CID 105186241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).