ethyl 2-[3-(pyrazol-1-ylmethyl)anilino]propanoate

C15H19N3O2 — CID 56805806

IUPACethyl 2-[3-(pyrazol-1-ylmethyl)anilino]propanoate
SMILESCCOC(=O)C(C)Nc1cccc(Cn2cccn2)c1
InChIInChI=1S/C15H19N3O2/c1-3-20-15(19)12(2)17-14-7-4-6-13(10-14)11-18-9-5-8-16-18/h4-10,12,17H,3,11H2,1-2H3
InChIKeyPXBVVUJSKJTSJY-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.29
Rot. Bonds6

About ethyl 2-[3-(pyrazol-1-ylmethyl)anilino]propanoate

ethyl 2-[3-(pyrazol-1-ylmethyl)anilino]propanoate (PubChem CID 56805806) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is ethyl 2-[3-(pyrazol-1-ylmethyl)anilino]propanoate.

Molecular Properties

Compound Nameethyl 2-[3-(pyrazol-1-ylmethyl)anilino]propanoate
PubChem CID56805806
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Nameethyl 2-[3-(pyrazol-1-ylmethyl)anilino]propanoate
SMILESCCOC(=O)C(C)Nc1cccc(Cn2cccn2)c1
InChIInChI=1S/C15H19N3O2/c1-3-20-15(19)12(2)17-14-7-4-6-13(10-14)11-18-9-5-8-16-18/h4-10,12,17H,3,11H2,1-2H3
InChIKeyPXBVVUJSKJTSJY-UHFFFAOYSA-N
XLogP2.29
TPSA56.15 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 ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-chlorophenyl)-2-[3-(pyrazol-1-ylmethyl)anilino]propanamide
CID 55629793
2-amino-N-[3-(pyrazol-1-ylmethyl)phenyl]propanamide
CID 43697329
(2S)-2-amino-3-methyl-N-[3-(pyrazol-1-ylmethyl)phenyl]pentanamide
CID 61172469
N-[2-(4-fluorophenyl)ethyl]-2-[3-(pyrazol-1-ylmethyl)anilino]propanamide
CID 55629850
ethyl (2R)-2-(3-methylanilino)propanoate
CID 102078711
2-amino-N-[3-(pyrazol-1-ylmethyl)phenyl]acetamide
CID 43697313
2-(4-methylphenoxy)-N-[3-(pyrazol-1-ylmethyl)phenyl]propanamide
CID 46424038
2-phenoxy-N-[3-(pyrazol-1-ylmethyl)phenyl]propanamide
CID 86929818
2-(2-methoxyethylamino)-N-[3-(pyrazol-1-ylmethyl)phenyl]acetamide
CID 79272205
2-(4-ethoxyphenoxy)-N-[3-(pyrazol-1-ylmethyl)phenyl]acetamide
CID 39694973
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-N-[3-(pyrazol-1-ylmethyl)phenyl]propanamide
CID 19564335
3,5-dimethoxy-4-methyl-N-[3-(pyrazol-1-ylmethyl)phenyl]benzamide
CID 39695125

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(pyrazol-1-ylmethyl)anilino]propanoate?
The IUPAC name of ethyl 2-[3-(pyrazol-1-ylmethyl)anilino]propanoate (CID 56805806) is ethyl 2-[3-(pyrazol-1-ylmethyl)anilino]propanoate.
What is the SMILES notation for ethyl 2-[3-(pyrazol-1-ylmethyl)anilino]propanoate?
The canonical SMILES for ethyl 2-[3-(pyrazol-1-ylmethyl)anilino]propanoate is CCOC(=O)C(C)Nc1cccc(Cn2cccn2)c1.
What is the InChIKey of ethyl 2-[3-(pyrazol-1-ylmethyl)anilino]propanoate?
The InChIKey is PXBVVUJSKJTSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-3-20-15(19)12(2)17-14-7-4-6-13(10-14)11-18-9-5-8-16-18/h4-10,12,17H,3,11H2,1-2H3.
What are the key properties of ethyl 2-[3-(pyrazol-1-ylmethyl)anilino]propanoate?
ethyl 2-[3-(pyrazol-1-ylmethyl)anilino]propanoate has a molecular weight of 273.34 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(pyrazol-1-ylmethyl)anilino]propanoate is sourced from PubChem (CID 56805806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).