ethyl 3-[2-(1-methylpyrazol-4-yl)ethylamino]propanoate

C11H19N3O2 — CID 80689143

IUPACethyl 3-[2-(1-methylpyrazol-4-yl)ethylamino]propanoate
SMILESCCOC(=O)CCNCCc1cnn(C)c1
InChIInChI=1S/C11H19N3O2/c1-3-16-11(15)5-7-12-6-4-10-8-13-14(2)9-10/h8-9,12H,3-7H2,1-2H3
InChIKeyWABXEZIJGJPSLE-UHFFFAOYSA-N
MW225.29 g/mol
LogP0.51
Rot. Bonds7

About ethyl 3-[2-(1-methylpyrazol-4-yl)ethylamino]propanoate

ethyl 3-[2-(1-methylpyrazol-4-yl)ethylamino]propanoate (PubChem CID 80689143) has the molecular formula C11H19N3O2 and a molecular weight of 225.29 g/mol. Its IUPAC name is ethyl 3-[2-(1-methylpyrazol-4-yl)ethylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-(1-methylpyrazol-4-yl)ethylamino]propanoate
PubChem CID80689143
Molecular FormulaC11H19N3O2
Molecular Weight225.29 g/mol
Exact Mass225.15
IUPAC Nameethyl 3-[2-(1-methylpyrazol-4-yl)ethylamino]propanoate
SMILESCCOC(=O)CCNCCc1cnn(C)c1
InChIInChI=1S/C11H19N3O2/c1-3-16-11(15)5-7-12-6-4-10-8-13-14(2)9-10/h8-9,12H,3-7H2,1-2H3
InChIKeyWABXEZIJGJPSLE-UHFFFAOYSA-N
XLogP0.51
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-4-[2-(1-methylpyrazol-4-yl)ethylamino]but-2-enoate
CID 80689070
ethyl 2-[2-(1-methylpyrazol-4-yl)ethylamino]-2-oxoacetate
CID 80689128
ethyl 3-[2-[2-(1-methylpyrazol-4-yl)ethylamino]-1,3-thiazol-4-yl]propanoate
CID 103488217
N,N-dimethyl-4-[2-(1-methylpyrazol-4-yl)ethylamino]butanamide
CID 80689002
2-[2-[2-(1-methylpyrazol-4-yl)ethylamino]ethoxy]acetamide
CID 106238366
ethyl 2-[2-(1-methylpyrazol-4-yl)ethylamino]pentanoate
CID 83040611
ethyl 5-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-4-oxopentanoate
CID 103484374
1-[2-(1-methylpyrazol-4-yl)ethyl]-3-propylurea
CID 47239068
ethyl 2-amino-4-(1-methylpyrazol-4-yl)butanoate
CID 103002910
N'-hydroxy-4-[2-(1-methylpyrazol-4-yl)ethylamino]butanimidamide
CID 80683127
ethyl 4-amino-3-[2-(1-methylpyrazol-4-yl)ethylamino]benzoate
CID 82778103
N-(2-methoxyethyl)-2-[2-(1-methylpyrazol-4-yl)ethylamino]acetamide
CID 80689226

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(1-methylpyrazol-4-yl)ethylamino]propanoate?
The IUPAC name of ethyl 3-[2-(1-methylpyrazol-4-yl)ethylamino]propanoate (CID 80689143) is ethyl 3-[2-(1-methylpyrazol-4-yl)ethylamino]propanoate.
What is the SMILES notation for ethyl 3-[2-(1-methylpyrazol-4-yl)ethylamino]propanoate?
The canonical SMILES for ethyl 3-[2-(1-methylpyrazol-4-yl)ethylamino]propanoate is CCOC(=O)CCNCCc1cnn(C)c1.
What is the InChIKey of ethyl 3-[2-(1-methylpyrazol-4-yl)ethylamino]propanoate?
The InChIKey is WABXEZIJGJPSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2/c1-3-16-11(15)5-7-12-6-4-10-8-13-14(2)9-10/h8-9,12H,3-7H2,1-2H3.
What are the key properties of ethyl 3-[2-(1-methylpyrazol-4-yl)ethylamino]propanoate?
ethyl 3-[2-(1-methylpyrazol-4-yl)ethylamino]propanoate has a molecular weight of 225.29 g/mol, XLogP of 0.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(1-methylpyrazol-4-yl)ethylamino]propanoate is sourced from PubChem (CID 80689143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).