methyl 2-[(4-ethoxyphenyl)methyl]-3-[(1-methyl-3-thiophen-2-ylpyrazol-4-yl)methylamino]propanoate

C22H27N3O3S — CID 75450537

IUPACmethyl 2-[(4-ethoxyphenyl)methyl]-3-[(1-methyl-3-thiophen-2-ylpyrazol-4-yl)methylamino]propanoate
SMILESCCOc1ccc(CC(CNCc2cn(C)nc2-c2cccs2)C(=O)OC)cc1
InChIInChI=1S/C22H27N3O3S/c1-4-28-19-9-7-16(8-10-19)12-17(22(26)27-3)13-23-14-18-15-25(2)24-21(18)20-6-5-11-29-20/h5-11,15,17,23H,4,12-14H2,1-3H3
InChIKeyZEDKAKCTGCIFSK-UHFFFAOYSA-N
MW413.54 g/mol
LogP3.67
Rot. Bonds10

About methyl 2-[(4-ethoxyphenyl)methyl]-3-[(1-methyl-3-thiophen-2-ylpyrazol-4-yl)methylamino]propanoate

methyl 2-[(4-ethoxyphenyl)methyl]-3-[(1-methyl-3-thiophen-2-ylpyrazol-4-yl)methylamino]propanoate (PubChem CID 75450537) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is methyl 2-[(4-ethoxyphenyl)methyl]-3-[(1-methyl-3-thiophen-2-ylpyrazol-4-yl)methylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-[(4-ethoxyphenyl)methyl]-3-[(1-methyl-3-thiophen-2-ylpyrazol-4-yl)methylamino]propanoate
PubChem CID75450537
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC Namemethyl 2-[(4-ethoxyphenyl)methyl]-3-[(1-methyl-3-thiophen-2-ylpyrazol-4-yl)methylamino]propanoate
SMILESCCOc1ccc(CC(CNCc2cn(C)nc2-c2cccs2)C(=O)OC)cc1
InChIInChI=1S/C22H27N3O3S/c1-4-28-19-9-7-16(8-10-19)12-17(22(26)27-3)13-23-14-18-15-25(2)24-21(18)20-6-5-11-29-20/h5-11,15,17,23H,4,12-14H2,1-3H3
InChIKeyZEDKAKCTGCIFSK-UHFFFAOYSA-N
XLogP3.67
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-ethoxyphenyl)methyl]-3-[(1-methyl-3-thiophen-2-ylpyrazol-4-yl)methylamino]propanoate?
The IUPAC name of methyl 2-[(4-ethoxyphenyl)methyl]-3-[(1-methyl-3-thiophen-2-ylpyrazol-4-yl)methylamino]propanoate (CID 75450537) is methyl 2-[(4-ethoxyphenyl)methyl]-3-[(1-methyl-3-thiophen-2-ylpyrazol-4-yl)methylamino]propanoate.
What is the SMILES notation for methyl 2-[(4-ethoxyphenyl)methyl]-3-[(1-methyl-3-thiophen-2-ylpyrazol-4-yl)methylamino]propanoate?
The canonical SMILES for methyl 2-[(4-ethoxyphenyl)methyl]-3-[(1-methyl-3-thiophen-2-ylpyrazol-4-yl)methylamino]propanoate is CCOc1ccc(CC(CNCc2cn(C)nc2-c2cccs2)C(=O)OC)cc1.
What is the InChIKey of methyl 2-[(4-ethoxyphenyl)methyl]-3-[(1-methyl-3-thiophen-2-ylpyrazol-4-yl)methylamino]propanoate?
The InChIKey is ZEDKAKCTGCIFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-4-28-19-9-7-16(8-10-19)12-17(22(26)27-3)13-23-14-18-15-25(2)24-21(18)20-6-5-11-29-20/h5-11,15,17,23H,4,12-14H2,1-3H3.
What are the key properties of methyl 2-[(4-ethoxyphenyl)methyl]-3-[(1-methyl-3-thiophen-2-ylpyrazol-4-yl)methylamino]propanoate?
methyl 2-[(4-ethoxyphenyl)methyl]-3-[(1-methyl-3-thiophen-2-ylpyrazol-4-yl)methylamino]propanoate has a molecular weight of 413.54 g/mol, XLogP of 3.67, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-ethoxyphenyl)methyl]-3-[(1-methyl-3-thiophen-2-ylpyrazol-4-yl)methylamino]propanoate is sourced from PubChem (CID 75450537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).