methyl (2S)-2-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propanoate

C12H15N3O2S — CID 43786772

IUPACmethyl (2S)-2-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propanoate
SMILESCOC(=O)[C@H](C)NCc1cn[nH]c1-c1cccs1
InChIInChI=1S/C12H15N3O2S/c1-8(12(16)17-2)13-6-9-7-14-15-11(9)10-4-3-5-18-10/h3-5,7-8,13H,6H2,1-2H3,(H,14,15)/t8-/m0/s1
InChIKeySXBJOVKPSLEULQ-QMMMGPOBSA-N
MW265.34 g/mol
LogP1.79
Rot. Bonds5

About methyl (2S)-2-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propanoate

methyl (2S)-2-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propanoate (PubChem CID 43786772) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is methyl (2S)-2-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propanoate
PubChem CID43786772
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Namemethyl (2S)-2-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propanoate
SMILESCOC(=O)[C@H](C)NCc1cn[nH]c1-c1cccs1
InChIInChI=1S/C12H15N3O2S/c1-8(12(16)17-2)13-6-9-7-14-15-11(9)10-4-3-5-18-10/h3-5,7-8,13H,6H2,1-2H3,(H,14,15)/t8-/m0/s1
InChIKeySXBJOVKPSLEULQ-QMMMGPOBSA-N
XLogP1.79
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propanoate?
The IUPAC name of methyl (2S)-2-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propanoate (CID 43786772) is methyl (2S)-2-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propanoate.
What is the SMILES notation for methyl (2S)-2-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propanoate?
The canonical SMILES for methyl (2S)-2-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propanoate is COC(=O)[C@H](C)NCc1cn[nH]c1-c1cccs1.
What is the InChIKey of methyl (2S)-2-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propanoate?
The InChIKey is SXBJOVKPSLEULQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-8(12(16)17-2)13-6-9-7-14-15-11(9)10-4-3-5-18-10/h3-5,7-8,13H,6H2,1-2H3,(H,14,15)/t8-/m0/s1.
What are the key properties of methyl (2S)-2-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propanoate?
methyl (2S)-2-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propanoate has a molecular weight of 265.34 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propanoate is sourced from PubChem (CID 43786772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).