ethyl 2-diazo-3-(pyridin-2-ylamino)-3-[4-(trifluoromethyl)phenyl]propanoate

C17H15F3N4O2 — CID 165368346

IUPACethyl 2-diazo-3-(pyridin-2-ylamino)-3-[4-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)C(=[N+]=[N-])C(Nc1ccccn1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H15F3N4O2/c1-2-26-16(25)15(24-21)14(23-13-5-3-4-10-22-13)11-6-8-12(9-7-11)17(18,19)20/h3-10,14H,2H2,1H3,(H,22,23)
InChIKeyMCJBJLCZZLJNBV-UHFFFAOYSA-N
MW364.33 g/mol
LogP3.49
Rot. Bonds6

About ethyl 2-diazo-3-(pyridin-2-ylamino)-3-[4-(trifluoromethyl)phenyl]propanoate

ethyl 2-diazo-3-(pyridin-2-ylamino)-3-[4-(trifluoromethyl)phenyl]propanoate (PubChem CID 165368346) has the molecular formula C17H15F3N4O2 and a molecular weight of 364.33 g/mol. Its IUPAC name is ethyl 2-diazo-3-(pyridin-2-ylamino)-3-[4-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-diazo-3-(pyridin-2-ylamino)-3-[4-(trifluoromethyl)phenyl]propanoate
PubChem CID165368346
Molecular FormulaC17H15F3N4O2
Molecular Weight364.33 g/mol
Exact Mass364.11
IUPAC Nameethyl 2-diazo-3-(pyridin-2-ylamino)-3-[4-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)C(=[N+]=[N-])C(Nc1ccccn1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H15F3N4O2/c1-2-26-16(25)15(24-21)14(23-13-5-3-4-10-22-13)11-6-8-12(9-7-11)17(18,19)20/h3-10,14H,2H2,1H3,(H,22,23)
InChIKeyMCJBJLCZZLJNBV-UHFFFAOYSA-N
XLogP3.49
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.33
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-diazo-3-(pyridin-2-ylamino)-3-[4-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of ethyl 2-diazo-3-(pyridin-2-ylamino)-3-[4-(trifluoromethyl)phenyl]propanoate (CID 165368346) is ethyl 2-diazo-3-(pyridin-2-ylamino)-3-[4-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for ethyl 2-diazo-3-(pyridin-2-ylamino)-3-[4-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for ethyl 2-diazo-3-(pyridin-2-ylamino)-3-[4-(trifluoromethyl)phenyl]propanoate is CCOC(=O)C(=[N+]=[N-])C(Nc1ccccn1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl 2-diazo-3-(pyridin-2-ylamino)-3-[4-(trifluoromethyl)phenyl]propanoate?
The InChIKey is MCJBJLCZZLJNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O2/c1-2-26-16(25)15(24-21)14(23-13-5-3-4-10-22-13)11-6-8-12(9-7-11)17(18,19)20/h3-10,14H,2H2,1H3,(H,22,23).
What are the key properties of ethyl 2-diazo-3-(pyridin-2-ylamino)-3-[4-(trifluoromethyl)phenyl]propanoate?
ethyl 2-diazo-3-(pyridin-2-ylamino)-3-[4-(trifluoromethyl)phenyl]propanoate has a molecular weight of 364.33 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-diazo-3-(pyridin-2-ylamino)-3-[4-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 165368346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).