2-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(2-methylpyrazol-3-yl)butan-1-amine

C14H25N3O2S — CID 103014281

IUPAC2-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(2-methylpyrazol-3-yl)butan-1-amine
SMILESCCNCC(CCc1ccnn1C)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H25N3O2S/c1-3-15-10-12(13-7-9-20(18,19)11-13)4-5-14-6-8-16-17(14)2/h6,8,12-13,15H,3-5,7,9-11H2,1-2H3
InChIKeyIXUKWUWQXLAXRU-UHFFFAOYSA-N
MW299.44 g/mol
LogP1.01
Rot. Bonds7

About 2-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(2-methylpyrazol-3-yl)butan-1-amine

2-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(2-methylpyrazol-3-yl)butan-1-amine (PubChem CID 103014281) has the molecular formula C14H25N3O2S and a molecular weight of 299.44 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(2-methylpyrazol-3-yl)butan-1-amine.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(2-methylpyrazol-3-yl)butan-1-amine
PubChem CID103014281
Molecular FormulaC14H25N3O2S
Molecular Weight299.44 g/mol
Exact Mass299.17
IUPAC Name2-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(2-methylpyrazol-3-yl)butan-1-amine
SMILESCCNCC(CCc1ccnn1C)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H25N3O2S/c1-3-15-10-12(13-7-9-20(18,19)11-13)4-5-14-6-8-16-17(14)2/h6,8,12-13,15H,3-5,7,9-11H2,1-2H3
InChIKeyIXUKWUWQXLAXRU-UHFFFAOYSA-N
XLogP1.01
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-bromo-4-(2-methylpyrazol-3-yl)butan-2-yl]thiolane 1,1-dioxide
CID 103018361
3-(4-bromophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine
CID 62528849
2-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(4-methyl-1,3-thiazol-5-yl)butan-1-amine
CID 62529443
2-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(furan-2-yl)propan-1-amine
CID 62999776
1-cyclobutyl-N-ethyl-3-(2-methylpyrazol-3-yl)propan-1-amine
CID 103010387
2-(1,1-dioxothiolan-3-yl)-4-ethoxy-N-ethylbutan-1-amine
CID 55083755
2-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(2-fluorophenyl)propan-1-amine
CID 62530233
N-ethyl-1-(4-methylcyclohexyl)-3-(2-methylpyrazol-3-yl)propan-1-amine
CID 103009722
3-(3,5-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine
CID 62529445
3-[3-[2-(2-methylpyrazol-3-yl)ethyl]azetidin-3-yl]thiolane 1,1-dioxide
CID 103019129
3-(4-chloro-3-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine
CID 107897090
[1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(2-methylpyrazol-3-yl)propyl]hydrazine
CID 103027039

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(2-methylpyrazol-3-yl)butan-1-amine?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(2-methylpyrazol-3-yl)butan-1-amine (CID 103014281) is 2-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(2-methylpyrazol-3-yl)butan-1-amine.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(2-methylpyrazol-3-yl)butan-1-amine?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(2-methylpyrazol-3-yl)butan-1-amine is CCNCC(CCc1ccnn1C)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(2-methylpyrazol-3-yl)butan-1-amine?
The InChIKey is IXUKWUWQXLAXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O2S/c1-3-15-10-12(13-7-9-20(18,19)11-13)4-5-14-6-8-16-17(14)2/h6,8,12-13,15H,3-5,7,9-11H2,1-2H3.
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(2-methylpyrazol-3-yl)butan-1-amine?
2-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(2-methylpyrazol-3-yl)butan-1-amine has a molecular weight of 299.44 g/mol, XLogP of 1.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(2-methylpyrazol-3-yl)butan-1-amine is sourced from PubChem (CID 103014281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).