methyl 3-[4-(ethylaminomethyl)-1,3-dimethylpyrazol-5-yl]sulfanylpropanoate

C12H21N3O2S — CID 55238491

IUPACmethyl 3-[4-(ethylaminomethyl)-1,3-dimethylpyrazol-5-yl]sulfanylpropanoate
SMILESCCNCc1c(C)nn(C)c1SCCC(=O)OC
InChIInChI=1S/C12H21N3O2S/c1-5-13-8-10-9(2)14-15(3)12(10)18-7-6-11(16)17-4/h13H,5-8H2,1-4H3
InChIKeyWLUCYCSDPQINAL-UHFFFAOYSA-N
MW271.39 g/mol
LogP1.49
Rot. Bonds7

About methyl 3-[4-(ethylaminomethyl)-1,3-dimethylpyrazol-5-yl]sulfanylpropanoate

methyl 3-[4-(ethylaminomethyl)-1,3-dimethylpyrazol-5-yl]sulfanylpropanoate (PubChem CID 55238491) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is methyl 3-[4-(ethylaminomethyl)-1,3-dimethylpyrazol-5-yl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[4-(ethylaminomethyl)-1,3-dimethylpyrazol-5-yl]sulfanylpropanoate
PubChem CID55238491
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC Namemethyl 3-[4-(ethylaminomethyl)-1,3-dimethylpyrazol-5-yl]sulfanylpropanoate
SMILESCCNCc1c(C)nn(C)c1SCCC(=O)OC
InChIInChI=1S/C12H21N3O2S/c1-5-13-8-10-9(2)14-15(3)12(10)18-7-6-11(16)17-4/h13H,5-8H2,1-4H3
InChIKeyWLUCYCSDPQINAL-UHFFFAOYSA-N
XLogP1.49
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(ethylaminomethyl)-1,3-dimethylpyrazol-5-yl]sulfanylpropanoate?
The IUPAC name of methyl 3-[4-(ethylaminomethyl)-1,3-dimethylpyrazol-5-yl]sulfanylpropanoate (CID 55238491) is methyl 3-[4-(ethylaminomethyl)-1,3-dimethylpyrazol-5-yl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[4-(ethylaminomethyl)-1,3-dimethylpyrazol-5-yl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[4-(ethylaminomethyl)-1,3-dimethylpyrazol-5-yl]sulfanylpropanoate is CCNCc1c(C)nn(C)c1SCCC(=O)OC.
What is the InChIKey of methyl 3-[4-(ethylaminomethyl)-1,3-dimethylpyrazol-5-yl]sulfanylpropanoate?
The InChIKey is WLUCYCSDPQINAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S/c1-5-13-8-10-9(2)14-15(3)12(10)18-7-6-11(16)17-4/h13H,5-8H2,1-4H3.
What are the key properties of methyl 3-[4-(ethylaminomethyl)-1,3-dimethylpyrazol-5-yl]sulfanylpropanoate?
methyl 3-[4-(ethylaminomethyl)-1,3-dimethylpyrazol-5-yl]sulfanylpropanoate has a molecular weight of 271.39 g/mol, XLogP of 1.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(ethylaminomethyl)-1,3-dimethylpyrazol-5-yl]sulfanylpropanoate is sourced from PubChem (CID 55238491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).