ethyl 3-cyano-3-[[3-[5-(trifluoromethyl)pyrazol-1-yl]benzoyl]amino]propanoate

C17H15F3N4O3 — CID 166415900

IUPACethyl 3-cyano-3-[[3-[5-(trifluoromethyl)pyrazol-1-yl]benzoyl]amino]propanoate
SMILESCCOC(=O)CC(C#N)NC(=O)c1cccc(-n2nccc2C(F)(F)F)c1
InChIInChI=1S/C17H15F3N4O3/c1-2-27-15(25)9-12(10-21)23-16(26)11-4-3-5-13(8-11)24-14(6-7-22-24)17(18,19)20/h3-8,12H,2,9H2,1H3,(H,23,26)
InChIKeySAANCUTUWFQJRJ-UHFFFAOYSA-N
MW380.33 g/mol
LogP2.47
Rot. Bonds6

About ethyl 3-cyano-3-[[3-[5-(trifluoromethyl)pyrazol-1-yl]benzoyl]amino]propanoate

ethyl 3-cyano-3-[[3-[5-(trifluoromethyl)pyrazol-1-yl]benzoyl]amino]propanoate (PubChem CID 166415900) has the molecular formula C17H15F3N4O3 and a molecular weight of 380.33 g/mol. Its IUPAC name is ethyl 3-cyano-3-[[3-[5-(trifluoromethyl)pyrazol-1-yl]benzoyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-cyano-3-[[3-[5-(trifluoromethyl)pyrazol-1-yl]benzoyl]amino]propanoate
PubChem CID166415900
Molecular FormulaC17H15F3N4O3
Molecular Weight380.33 g/mol
Exact Mass380.11
IUPAC Nameethyl 3-cyano-3-[[3-[5-(trifluoromethyl)pyrazol-1-yl]benzoyl]amino]propanoate
SMILESCCOC(=O)CC(C#N)NC(=O)c1cccc(-n2nccc2C(F)(F)F)c1
InChIInChI=1S/C17H15F3N4O3/c1-2-27-15(25)9-12(10-21)23-16(26)11-4-3-5-13(8-11)24-14(6-7-22-24)17(18,19)20/h3-8,12H,2,9H2,1H3,(H,23,26)
InChIKeySAANCUTUWFQJRJ-UHFFFAOYSA-N
XLogP2.47
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.33
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2S)-1-aminopropan-2-yl]-3-[5-(trifluoromethyl)pyrazol-1-yl]benzamide
CID 120505817
N-(2-amino-2-ethylbutyl)-3-[5-(trifluoromethyl)pyrazol-1-yl]benzamide
CID 119643925
N-(2-amino-2-methylpropyl)-3-[5-(trifluoromethyl)pyrazol-1-yl]benzamide;hydrochloride
CID 119630682
N-(1-amino-2,3-dimethylbutan-2-yl)-3-[5-(trifluoromethyl)pyrazol-1-yl]benzamide
CID 119609023
N-[2-(methylamino)ethyl]-3-[5-(trifluoromethyl)pyrazol-1-yl]benzamide
CID 119504361
N-(4-hydroxy-3-methylphenyl)-3-[5-(trifluoromethyl)pyrazol-1-yl]benzamide
CID 99703386
N-(1-amino-2-cyclopropylpropan-2-yl)-3-[5-(trifluoromethyl)pyrazol-1-yl]benzamide
CID 119575990
N-(1-methylpiperidin-4-yl)-3-[5-(trifluoromethyl)pyrazol-1-yl]benzamide
CID 139000751
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-[5-(trifluoromethyl)pyrazol-1-yl]benzamide
CID 166416492
N-[1-(2-methoxyethyl)piperidin-4-yl]-3-[5-(trifluoromethyl)pyrazol-1-yl]benzamide
CID 136580010
[1-[3-[5-(trifluoromethyl)pyrazol-1-yl]benzoyl]piperidin-2-yl]methyl N-propan-2-ylcarbamate
CID 166200370
N-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)-3-[5-(trifluoromethyl)pyrazol-1-yl]benzamide
CID 139002833

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-3-[[3-[5-(trifluoromethyl)pyrazol-1-yl]benzoyl]amino]propanoate?
The IUPAC name of ethyl 3-cyano-3-[[3-[5-(trifluoromethyl)pyrazol-1-yl]benzoyl]amino]propanoate (CID 166415900) is ethyl 3-cyano-3-[[3-[5-(trifluoromethyl)pyrazol-1-yl]benzoyl]amino]propanoate.
What is the SMILES notation for ethyl 3-cyano-3-[[3-[5-(trifluoromethyl)pyrazol-1-yl]benzoyl]amino]propanoate?
The canonical SMILES for ethyl 3-cyano-3-[[3-[5-(trifluoromethyl)pyrazol-1-yl]benzoyl]amino]propanoate is CCOC(=O)CC(C#N)NC(=O)c1cccc(-n2nccc2C(F)(F)F)c1.
What is the InChIKey of ethyl 3-cyano-3-[[3-[5-(trifluoromethyl)pyrazol-1-yl]benzoyl]amino]propanoate?
The InChIKey is SAANCUTUWFQJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O3/c1-2-27-15(25)9-12(10-21)23-16(26)11-4-3-5-13(8-11)24-14(6-7-22-24)17(18,19)20/h3-8,12H,2,9H2,1H3,(H,23,26).
What are the key properties of ethyl 3-cyano-3-[[3-[5-(trifluoromethyl)pyrazol-1-yl]benzoyl]amino]propanoate?
ethyl 3-cyano-3-[[3-[5-(trifluoromethyl)pyrazol-1-yl]benzoyl]amino]propanoate has a molecular weight of 380.33 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-3-[[3-[5-(trifluoromethyl)pyrazol-1-yl]benzoyl]amino]propanoate is sourced from PubChem (CID 166415900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).