ethyl 2-[5-[[2-(4-cyanoanilino)acetyl]amino]-3-methylpyrazol-1-yl]acetate

C17H19N5O3 — CID 126833774

IUPACethyl 2-[5-[[2-(4-cyanoanilino)acetyl]amino]-3-methylpyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C)cc1NC(=O)CNc1ccc(C#N)cc1
InChIInChI=1S/C17H19N5O3/c1-3-25-17(24)11-22-15(8-12(2)21-22)20-16(23)10-19-14-6-4-13(9-18)5-7-14/h4-8,19H,3,10-11H2,1-2H3,(H,20,23)
InChIKeyLEQQTSQEXMDYHQ-UHFFFAOYSA-N
MW341.37 g/mol
LogP1.68
Rot. Bonds7

About ethyl 2-[5-[[2-(4-cyanoanilino)acetyl]amino]-3-methylpyrazol-1-yl]acetate

ethyl 2-[5-[[2-(4-cyanoanilino)acetyl]amino]-3-methylpyrazol-1-yl]acetate (PubChem CID 126833774) has the molecular formula C17H19N5O3 and a molecular weight of 341.37 g/mol. Its IUPAC name is ethyl 2-[5-[[2-(4-cyanoanilino)acetyl]amino]-3-methylpyrazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[[2-(4-cyanoanilino)acetyl]amino]-3-methylpyrazol-1-yl]acetate
PubChem CID126833774
Molecular FormulaC17H19N5O3
Molecular Weight341.37 g/mol
Exact Mass341.15
IUPAC Nameethyl 2-[5-[[2-(4-cyanoanilino)acetyl]amino]-3-methylpyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C)cc1NC(=O)CNc1ccc(C#N)cc1
InChIInChI=1S/C17H19N5O3/c1-3-25-17(24)11-22-15(8-12(2)21-22)20-16(23)10-19-14-6-4-13(9-18)5-7-14/h4-8,19H,3,10-11H2,1-2H3,(H,20,23)
InChIKeyLEQQTSQEXMDYHQ-UHFFFAOYSA-N
XLogP1.68
TPSA109.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 4089203
N-(2,5-dimethylpyrazol-3-yl)-2-(4-ethylanilino)acetamide
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N-carbamoyl-2-(4-cyanoanilino)acetamide
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2-(4-cyanoanilino)-N-(3,4-dimethoxyphenyl)acetamide
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ethyl 2-[4-[3-(4-cyanoanilino)-3-oxopropyl]piperazin-1-yl]acetate
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CID 57048268
4-[[2-(4-cyanoanilino)acetyl]amino]-N-(4-ethoxyphenyl)benzamide
CID 26437531
N-(4-cyanophenyl)-2-(4-fluoroanilino)acetamide
CID 9098665
ethyl 2-(3-carbamoyl-6-cyanoindazol-1-yl)acetate
CID 130300163
ethyl 2-(5-amino-3-methylpyrazol-1-yl)acetate;hydrochloride
CID 75485346
N-(3-chloro-4-methoxyphenyl)-2-(4-cyanoanilino)acetamide
CID 26437475
ethyl 2-[3-[amino(hydroxy)methyl]-5-cyanoindazol-1-yl]acetate
CID 130322768

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[[2-(4-cyanoanilino)acetyl]amino]-3-methylpyrazol-1-yl]acetate?
The IUPAC name of ethyl 2-[5-[[2-(4-cyanoanilino)acetyl]amino]-3-methylpyrazol-1-yl]acetate (CID 126833774) is ethyl 2-[5-[[2-(4-cyanoanilino)acetyl]amino]-3-methylpyrazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[[2-(4-cyanoanilino)acetyl]amino]-3-methylpyrazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[5-[[2-(4-cyanoanilino)acetyl]amino]-3-methylpyrazol-1-yl]acetate is CCOC(=O)Cn1nc(C)cc1NC(=O)CNc1ccc(C#N)cc1.
What is the InChIKey of ethyl 2-[5-[[2-(4-cyanoanilino)acetyl]amino]-3-methylpyrazol-1-yl]acetate?
The InChIKey is LEQQTSQEXMDYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3/c1-3-25-17(24)11-22-15(8-12(2)21-22)20-16(23)10-19-14-6-4-13(9-18)5-7-14/h4-8,19H,3,10-11H2,1-2H3,(H,20,23).
What are the key properties of ethyl 2-[5-[[2-(4-cyanoanilino)acetyl]amino]-3-methylpyrazol-1-yl]acetate?
ethyl 2-[5-[[2-(4-cyanoanilino)acetyl]amino]-3-methylpyrazol-1-yl]acetate has a molecular weight of 341.37 g/mol, XLogP of 1.68, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[[2-(4-cyanoanilino)acetyl]amino]-3-methylpyrazol-1-yl]acetate is sourced from PubChem (CID 126833774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).