methyl 3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]-ethylamino]propanoate

C13H21N3O3 — CID 54899031

IUPACmethyl 3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]-ethylamino]propanoate
SMILESCCN(CCC(=O)OC)C(=O)Cn1nc(C)cc1C
InChIInChI=1S/C13H21N3O3/c1-5-15(7-6-13(18)19-4)12(17)9-16-11(3)8-10(2)14-16/h8H,5-7,9H2,1-4H3
InChIKeyYYWFIQSIHKDQKS-UHFFFAOYSA-N
MW267.33 g/mol
LogP0.91
Rot. Bonds6

About methyl 3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]-ethylamino]propanoate

methyl 3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]-ethylamino]propanoate (PubChem CID 54899031) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is methyl 3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]-ethylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]-ethylamino]propanoate
PubChem CID54899031
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Namemethyl 3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]-ethylamino]propanoate
SMILESCCN(CCC(=O)OC)C(=O)Cn1nc(C)cc1C
InChIInChI=1S/C13H21N3O3/c1-5-15(7-6-13(18)19-4)12(17)9-16-11(3)8-10(2)14-16/h8H,5-7,9H2,1-4H3
InChIKeyYYWFIQSIHKDQKS-UHFFFAOYSA-N
XLogP0.91
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]-ethylamino]propanoate?
The IUPAC name of methyl 3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]-ethylamino]propanoate (CID 54899031) is methyl 3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]-ethylamino]propanoate.
What is the SMILES notation for methyl 3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]-ethylamino]propanoate?
The canonical SMILES for methyl 3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]-ethylamino]propanoate is CCN(CCC(=O)OC)C(=O)Cn1nc(C)cc1C.
What is the InChIKey of methyl 3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]-ethylamino]propanoate?
The InChIKey is YYWFIQSIHKDQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-5-15(7-6-13(18)19-4)12(17)9-16-11(3)8-10(2)14-16/h8H,5-7,9H2,1-4H3.
What are the key properties of methyl 3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]-ethylamino]propanoate?
methyl 3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]-ethylamino]propanoate has a molecular weight of 267.33 g/mol, XLogP of 0.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]-ethylamino]propanoate is sourced from PubChem (CID 54899031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).