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

C12H21N3O2 — CID 112668881

IUPACethyl 3-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]propanoate
SMILESCCOC(=O)CCNCc1cn(C)nc1CC
InChIInChI=1S/C12H21N3O2/c1-4-11-10(9-15(3)14-11)8-13-7-6-12(16)17-5-2/h9,13H,4-8H2,1-3H3
InChIKeyPNNBTRFGGMDJGX-UHFFFAOYSA-N
MW239.32 g/mol
LogP1.03
Rot. Bonds7

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

ethyl 3-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]propanoate (PubChem CID 112668881) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is ethyl 3-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]propanoate
PubChem CID112668881
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Nameethyl 3-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]propanoate
SMILESCCOC(=O)CCNCc1cn(C)nc1CC
InChIInChI=1S/C12H21N3O2/c1-4-11-10(9-15(3)14-11)8-13-7-6-12(16)17-5-2/h9,13H,4-8H2,1-3H3
InChIKeyPNNBTRFGGMDJGX-UHFFFAOYSA-N
XLogP1.03
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.03
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 3-[(1,3-dimethylpyrazol-4-yl)methylamino]propanoate
CID 83089230
N-butan-2-yl-3-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]propanamide
CID 112549294
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-N'-propan-2-ylethane-1,2-diamine
CID 102810418
ethyl 2-[(1,3-dimethylpyrazol-4-yl)methylamino]acetate
CID 83088889
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-methylbutan-1-amine
CID 112549127
2-ethoxy-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-methylpropan-1-amine
CID 114941443
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-(2-methylprop-2-enoxy)ethanamine
CID 113347469
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-5-methoxypentan-1-amine
CID 103893940
2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-N-(4-methylphenyl)acetamide
CID 115989605
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]formamide
CID 112672097
2-tert-butylsulfonyl-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]ethanamine
CID 103893977
(E)-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]but-2-enoic acid
CID 103262659

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]propanoate?
The IUPAC name of ethyl 3-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]propanoate (CID 112668881) is ethyl 3-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]propanoate.
What is the SMILES notation for ethyl 3-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]propanoate?
The canonical SMILES for ethyl 3-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]propanoate is CCOC(=O)CCNCc1cn(C)nc1CC.
What is the InChIKey of ethyl 3-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]propanoate?
The InChIKey is PNNBTRFGGMDJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-4-11-10(9-15(3)14-11)8-13-7-6-12(16)17-5-2/h9,13H,4-8H2,1-3H3.
What are the key properties of ethyl 3-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]propanoate?
ethyl 3-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]propanoate has a molecular weight of 239.32 g/mol, XLogP of 1.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]propanoate is sourced from PubChem (CID 112668881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).