ethyl 2-amino-3-(1-benzylpyrazol-4-yl)propanoate

C15H19N3O2 — CID 83440945

IUPACethyl 2-amino-3-(1-benzylpyrazol-4-yl)propanoate
SMILESCCOC(=O)C(N)Cc1cnn(Cc2ccccc2)c1
InChIInChI=1S/C15H19N3O2/c1-2-20-15(19)14(16)8-13-9-17-18(11-13)10-12-6-4-3-5-7-12/h3-7,9,11,14H,2,8,10,16H2,1H3
InChIKeyCTNBQBVPLLNURZ-UHFFFAOYSA-N
MW273.34 g/mol
LogP1.36
Rot. Bonds6

About ethyl 2-amino-3-(1-benzylpyrazol-4-yl)propanoate

ethyl 2-amino-3-(1-benzylpyrazol-4-yl)propanoate (PubChem CID 83440945) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is ethyl 2-amino-3-(1-benzylpyrazol-4-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-(1-benzylpyrazol-4-yl)propanoate
PubChem CID83440945
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Nameethyl 2-amino-3-(1-benzylpyrazol-4-yl)propanoate
SMILESCCOC(=O)C(N)Cc1cnn(Cc2ccccc2)c1
InChIInChI=1S/C15H19N3O2/c1-2-20-15(19)14(16)8-13-9-17-18(11-13)10-12-6-4-3-5-7-12/h3-7,9,11,14H,2,8,10,16H2,1H3
InChIKeyCTNBQBVPLLNURZ-UHFFFAOYSA-N
XLogP1.36
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-(1-benzylpyrazol-4-yl)propanoate?
The IUPAC name of ethyl 2-amino-3-(1-benzylpyrazol-4-yl)propanoate (CID 83440945) is ethyl 2-amino-3-(1-benzylpyrazol-4-yl)propanoate.
What is the SMILES notation for ethyl 2-amino-3-(1-benzylpyrazol-4-yl)propanoate?
The canonical SMILES for ethyl 2-amino-3-(1-benzylpyrazol-4-yl)propanoate is CCOC(=O)C(N)Cc1cnn(Cc2ccccc2)c1.
What is the InChIKey of ethyl 2-amino-3-(1-benzylpyrazol-4-yl)propanoate?
The InChIKey is CTNBQBVPLLNURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-2-20-15(19)14(16)8-13-9-17-18(11-13)10-12-6-4-3-5-7-12/h3-7,9,11,14H,2,8,10,16H2,1H3.
What are the key properties of ethyl 2-amino-3-(1-benzylpyrazol-4-yl)propanoate?
ethyl 2-amino-3-(1-benzylpyrazol-4-yl)propanoate has a molecular weight of 273.34 g/mol, XLogP of 1.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-(1-benzylpyrazol-4-yl)propanoate is sourced from PubChem (CID 83440945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).