N-[1-(1,1-dioxothiolan-3-yl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethyl]propan-1-amine

C15H27N3O2S — CID 115337039

IUPACN-[1-(1,1-dioxothiolan-3-yl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1cc(C)nn1CC)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H27N3O2S/c1-4-7-16-15(13-6-8-21(19,20)11-13)10-14-9-12(3)17-18(14)5-2/h9,13,15-16H,4-8,10-11H2,1-3H3
InChIKeyXSPNADPCSOPJLO-UHFFFAOYSA-N
MW313.47 g/mol
LogP1.56
Rot. Bonds7

About N-[1-(1,1-dioxothiolan-3-yl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethyl]propan-1-amine

N-[1-(1,1-dioxothiolan-3-yl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethyl]propan-1-amine (PubChem CID 115337039) has the molecular formula C15H27N3O2S and a molecular weight of 313.47 g/mol. Its IUPAC name is N-[1-(1,1-dioxothiolan-3-yl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(1,1-dioxothiolan-3-yl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethyl]propan-1-amine
PubChem CID115337039
Molecular FormulaC15H27N3O2S
Molecular Weight313.47 g/mol
Exact Mass313.18
IUPAC NameN-[1-(1,1-dioxothiolan-3-yl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1cc(C)nn1CC)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H27N3O2S/c1-4-7-16-15(13-6-8-21(19,20)11-13)10-14-9-12(3)17-18(14)5-2/h9,13,15-16H,4-8,10-11H2,1-3H3
InChIKeyXSPNADPCSOPJLO-UHFFFAOYSA-N
XLogP1.56
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.47
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[1-(1,1-dioxothiolan-3-yl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethyl]propan-1-amine with MolForge

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethanol
CID 113289702
N-[1-(1,1-dioxothiolan-3-yl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 115337026
1-cyclopentyl-3-(2-ethyl-5-methylpyrazol-3-yl)-N-propylpropan-2-amine
CID 105002712
N-[1-(1,1-dioxothiolan-3-yl)-2-(2-propyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 115336951
4-[2-(1,1-dioxothiolan-3-yl)-2-(propylamino)ethyl]pyridin-2-amine
CID 115337065
N-[2-(2-ethyl-5-methylpyrazol-3-yl)-1-(1,4-oxathian-2-yl)ethyl]propan-1-amine
CID 79963770
N-[1-(1,1-dioxothiolan-3-yl)-2-(furan-2-yl)ethyl]propan-1-amine
CID 83182675
N-[2-(2-chloro-4-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)ethyl]propan-1-amine
CID 115337034
1-(1,1-dioxothiolan-3-yl)-4-methyl-N-propylpentan-1-amine
CID 113289799
N-[2-(2-ethyl-5-methylpyrazol-3-yl)-1-(1-methylcyclohexyl)ethyl]propan-1-amine
CID 106830290
[2-(2-ethyl-5-methylpyrazol-3-yl)-1-(4-propylcyclohexyl)ethyl]hydrazine
CID 105232165
1-(1,1-dioxothiolan-3-yl)-N-propylnonan-1-amine
CID 115336970

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,1-dioxothiolan-3-yl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(1,1-dioxothiolan-3-yl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethyl]propan-1-amine (CID 115337039) is N-[1-(1,1-dioxothiolan-3-yl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(1,1-dioxothiolan-3-yl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(1,1-dioxothiolan-3-yl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethyl]propan-1-amine is CCCNC(Cc1cc(C)nn1CC)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[1-(1,1-dioxothiolan-3-yl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethyl]propan-1-amine?
The InChIKey is XSPNADPCSOPJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O2S/c1-4-7-16-15(13-6-8-21(19,20)11-13)10-14-9-12(3)17-18(14)5-2/h9,13,15-16H,4-8,10-11H2,1-3H3.
What are the key properties of N-[1-(1,1-dioxothiolan-3-yl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethyl]propan-1-amine?
N-[1-(1,1-dioxothiolan-3-yl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethyl]propan-1-amine has a molecular weight of 313.47 g/mol, XLogP of 1.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,1-dioxothiolan-3-yl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethyl]propan-1-amine is sourced from PubChem (CID 115337039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).