methyl 3-thiophen-2-yl-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]propanoate

C15H21N3O2S — CID 43724914

IUPACmethyl 3-thiophen-2-yl-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]propanoate
SMILESCOC(=O)CC(NCc1c(C)nn(C)c1C)c1cccs1
InChIInChI=1S/C15H21N3O2S/c1-10-12(11(2)18(3)17-10)9-16-13(8-15(19)20-4)14-6-5-7-21-14/h5-7,13,16H,8-9H2,1-4H3
InChIKeyNRWZNODPFWQZLK-UHFFFAOYSA-N
MW307.42 g/mol
LogP2.49
Rot. Bonds6

About methyl 3-thiophen-2-yl-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]propanoate

methyl 3-thiophen-2-yl-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]propanoate (PubChem CID 43724914) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is methyl 3-thiophen-2-yl-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-thiophen-2-yl-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]propanoate
PubChem CID43724914
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Namemethyl 3-thiophen-2-yl-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]propanoate
SMILESCOC(=O)CC(NCc1c(C)nn(C)c1C)c1cccs1
InChIInChI=1S/C15H21N3O2S/c1-10-12(11(2)18(3)17-10)9-16-13(8-15(19)20-4)14-6-5-7-21-14/h5-7,13,16H,8-9H2,1-4H3
InChIKeyNRWZNODPFWQZLK-UHFFFAOYSA-N
XLogP2.49
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-thiophen-2-yl-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]propanoate?
The IUPAC name of methyl 3-thiophen-2-yl-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]propanoate (CID 43724914) is methyl 3-thiophen-2-yl-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]propanoate.
What is the SMILES notation for methyl 3-thiophen-2-yl-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]propanoate?
The canonical SMILES for methyl 3-thiophen-2-yl-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]propanoate is COC(=O)CC(NCc1c(C)nn(C)c1C)c1cccs1.
What is the InChIKey of methyl 3-thiophen-2-yl-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]propanoate?
The InChIKey is NRWZNODPFWQZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-10-12(11(2)18(3)17-10)9-16-13(8-15(19)20-4)14-6-5-7-21-14/h5-7,13,16H,8-9H2,1-4H3.
What are the key properties of methyl 3-thiophen-2-yl-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]propanoate?
methyl 3-thiophen-2-yl-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]propanoate has a molecular weight of 307.42 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-thiophen-2-yl-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]propanoate is sourced from PubChem (CID 43724914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).