ethyl 4-[[2-[2-(1-phenylpyrazol-4-yl)acetyl]oxyacetyl]amino]butanoate

C19H23N3O5 — CID 31022629

IUPACethyl 4-[[2-[2-(1-phenylpyrazol-4-yl)acetyl]oxyacetyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)COC(=O)Cc1cnn(-c2ccccc2)c1
InChIInChI=1S/C19H23N3O5/c1-2-26-18(24)9-6-10-20-17(23)14-27-19(25)11-15-12-21-22(13-15)16-7-4-3-5-8-16/h3-5,7-8,12-13H,2,6,9-11,14H2,1H3,(H,20,23)
InChIKeyTWJBVCVWFRRINA-UHFFFAOYSA-N
MW373.41 g/mol
LogP1.42
Rot. Bonds10

About ethyl 4-[[2-[2-(1-phenylpyrazol-4-yl)acetyl]oxyacetyl]amino]butanoate

ethyl 4-[[2-[2-(1-phenylpyrazol-4-yl)acetyl]oxyacetyl]amino]butanoate (PubChem CID 31022629) has the molecular formula C19H23N3O5 and a molecular weight of 373.41 g/mol. Its IUPAC name is ethyl 4-[[2-[2-(1-phenylpyrazol-4-yl)acetyl]oxyacetyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[2-[2-(1-phenylpyrazol-4-yl)acetyl]oxyacetyl]amino]butanoate
PubChem CID31022629
Molecular FormulaC19H23N3O5
Molecular Weight373.41 g/mol
Exact Mass373.16
IUPAC Nameethyl 4-[[2-[2-(1-phenylpyrazol-4-yl)acetyl]oxyacetyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)COC(=O)Cc1cnn(-c2ccccc2)c1
InChIInChI=1S/C19H23N3O5/c1-2-26-18(24)9-6-10-20-17(23)14-27-19(25)11-15-12-21-22(13-15)16-7-4-3-5-8-16/h3-5,7-8,12-13H,2,6,9-11,14H2,1H3,(H,20,23)
InChIKeyTWJBVCVWFRRINA-UHFFFAOYSA-N
XLogP1.42
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,6-dimethylanilino)-2-oxoethyl] 2-(1-phenylpyrazol-4-yl)acetate
CID 31022186
2-(1-phenylpyrazol-4-yl)-N-propylacetamide
CID 18146665
[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-(1-phenylpyrazol-4-yl)acetate
CID 32932137
[2-(methylcarbamoylamino)-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate
CID 27031416
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-(1-phenylpyrazol-4-yl)acetate
CID 32934582
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(1-phenylpyrazol-4-yl)acetate
CID 32934667
N-[3-(methylamino)propyl]-3-(1-phenylpyrazol-4-yl)propanamide;hydrochloride
CID 119430045
methyl 2-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]acetate
CID 47141661
ethyl 1-[2-(1-phenylpyrazol-4-yl)acetyl]piperidine-4-carboxylate
CID 31763477
2-(2-methylphenyl)-N-[2-(1-phenylpyrazol-4-yl)ethyl]acetamide
CID 134000703
2-(2,6-dimethylphenoxy)-N-[2-(1-phenylpyrazol-4-yl)ethyl]acetamide
CID 134000654
ethyl 6-[(2-phenylacetyl)amino]hexanoate
CID 46844441

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[2-(1-phenylpyrazol-4-yl)acetyl]oxyacetyl]amino]butanoate?
The IUPAC name of ethyl 4-[[2-[2-(1-phenylpyrazol-4-yl)acetyl]oxyacetyl]amino]butanoate (CID 31022629) is ethyl 4-[[2-[2-(1-phenylpyrazol-4-yl)acetyl]oxyacetyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[2-[2-(1-phenylpyrazol-4-yl)acetyl]oxyacetyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[2-[2-(1-phenylpyrazol-4-yl)acetyl]oxyacetyl]amino]butanoate is CCOC(=O)CCCNC(=O)COC(=O)Cc1cnn(-c2ccccc2)c1.
What is the InChIKey of ethyl 4-[[2-[2-(1-phenylpyrazol-4-yl)acetyl]oxyacetyl]amino]butanoate?
The InChIKey is TWJBVCVWFRRINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O5/c1-2-26-18(24)9-6-10-20-17(23)14-27-19(25)11-15-12-21-22(13-15)16-7-4-3-5-8-16/h3-5,7-8,12-13H,2,6,9-11,14H2,1H3,(H,20,23).
What are the key properties of ethyl 4-[[2-[2-(1-phenylpyrazol-4-yl)acetyl]oxyacetyl]amino]butanoate?
ethyl 4-[[2-[2-(1-phenylpyrazol-4-yl)acetyl]oxyacetyl]amino]butanoate has a molecular weight of 373.41 g/mol, XLogP of 1.42, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[2-(1-phenylpyrazol-4-yl)acetyl]oxyacetyl]amino]butanoate is sourced from PubChem (CID 31022629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).