ethyl 2-[(1-benzylpyrazol-4-yl)methylamino]propanoate

C16H21N3O2 — CID 61498436

IUPACethyl 2-[(1-benzylpyrazol-4-yl)methylamino]propanoate
SMILESCCOC(=O)C(C)NCc1cnn(Cc2ccccc2)c1
InChIInChI=1S/C16H21N3O2/c1-3-21-16(20)13(2)17-9-15-10-18-19(12-15)11-14-7-5-4-6-8-14/h4-8,10,12-13,17H,3,9,11H2,1-2H3
InChIKeyROWOTLDIEYTJSO-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.97
Rot. Bonds7

About ethyl 2-[(1-benzylpyrazol-4-yl)methylamino]propanoate

ethyl 2-[(1-benzylpyrazol-4-yl)methylamino]propanoate (PubChem CID 61498436) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is ethyl 2-[(1-benzylpyrazol-4-yl)methylamino]propanoate.

Molecular Properties

Compound Nameethyl 2-[(1-benzylpyrazol-4-yl)methylamino]propanoate
PubChem CID61498436
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Nameethyl 2-[(1-benzylpyrazol-4-yl)methylamino]propanoate
SMILESCCOC(=O)C(C)NCc1cnn(Cc2ccccc2)c1
InChIInChI=1S/C16H21N3O2/c1-3-21-16(20)13(2)17-9-15-10-18-19(12-15)11-14-7-5-4-6-8-14/h4-8,10,12-13,17H,3,9,11H2,1-2H3
InChIKeyROWOTLDIEYTJSO-UHFFFAOYSA-N
XLogP1.97
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-amino-3-(1-benzylpyrazol-4-yl)propanoate
CID 83440945
ethyl 2-amino-3-(1-benzylpyrazol-4-yl)propanoate;dihydrochloride
CID 132585364
2-amino-N-[(1-benzylpyrazol-4-yl)methyl]pentanamide
CID 119291880
N-[(1-benzylpyrazol-4-yl)methyl]-1-methoxy-3-methylbutan-2-amine
CID 65047705
(1-benzylpyrazol-4-yl)methylhydrazine
CID 130820345
N-[(1-benzylpyrazol-4-yl)methyl]-2-(4-methylphenyl)acetamide
CID 86990135
(1R)-N-[(1-benzylpyrazol-4-yl)methyl]-1-(furan-2-yl)ethanamine
CID 81391965
N-[[1-[(4-methylphenyl)methyl]pyrazol-4-yl]methyl]propan-2-amine
CID 61272505
methyl 2-[(1-ethylpyrazol-4-yl)methylamino]-2-phenylacetate
CID 62128125
2-[[(1-benzylpyrazol-4-yl)methylamino]methyl]-2-ethylbutanoic acid
CID 122129185
cis-(1R,3S)-3-[(1-benzylpyrazol-4-yl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122065323
1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111127321

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1-benzylpyrazol-4-yl)methylamino]propanoate?
The IUPAC name of ethyl 2-[(1-benzylpyrazol-4-yl)methylamino]propanoate (CID 61498436) is ethyl 2-[(1-benzylpyrazol-4-yl)methylamino]propanoate.
What is the SMILES notation for ethyl 2-[(1-benzylpyrazol-4-yl)methylamino]propanoate?
The canonical SMILES for ethyl 2-[(1-benzylpyrazol-4-yl)methylamino]propanoate is CCOC(=O)C(C)NCc1cnn(Cc2ccccc2)c1.
What is the InChIKey of ethyl 2-[(1-benzylpyrazol-4-yl)methylamino]propanoate?
The InChIKey is ROWOTLDIEYTJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-3-21-16(20)13(2)17-9-15-10-18-19(12-15)11-14-7-5-4-6-8-14/h4-8,10,12-13,17H,3,9,11H2,1-2H3.
What are the key properties of ethyl 2-[(1-benzylpyrazol-4-yl)methylamino]propanoate?
ethyl 2-[(1-benzylpyrazol-4-yl)methylamino]propanoate has a molecular weight of 287.36 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1-benzylpyrazol-4-yl)methylamino]propanoate is sourced from PubChem (CID 61498436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).