ethyl 4-oxo-4-[[6-(trifluoromethyl)-1H-indazol-3-yl]amino]butanoate

C14H14F3N3O3 — CID 22319539

IUPACethyl 4-oxo-4-[[6-(trifluoromethyl)-1H-indazol-3-yl]amino]butanoate
SMILESCCOC(=O)CCC(=O)Nc1n[nH]c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C14H14F3N3O3/c1-2-23-12(22)6-5-11(21)18-13-9-4-3-8(14(15,16)17)7-10(9)19-20-13/h3-4,7H,2,5-6H2,1H3,(H2,18,19,20,21)
InChIKeyMNEMJTRFQRTIKE-UHFFFAOYSA-N
MW329.28 g/mol
LogP2.86
Rot. Bonds5

About ethyl 4-oxo-4-[[6-(trifluoromethyl)-1H-indazol-3-yl]amino]butanoate

ethyl 4-oxo-4-[[6-(trifluoromethyl)-1H-indazol-3-yl]amino]butanoate (PubChem CID 22319539) has the molecular formula C14H14F3N3O3 and a molecular weight of 329.28 g/mol. Its IUPAC name is ethyl 4-oxo-4-[[6-(trifluoromethyl)-1H-indazol-3-yl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-oxo-4-[[6-(trifluoromethyl)-1H-indazol-3-yl]amino]butanoate
PubChem CID22319539
Molecular FormulaC14H14F3N3O3
Molecular Weight329.28 g/mol
Exact Mass329.10
IUPAC Nameethyl 4-oxo-4-[[6-(trifluoromethyl)-1H-indazol-3-yl]amino]butanoate
SMILESCCOC(=O)CCC(=O)Nc1n[nH]c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C14H14F3N3O3/c1-2-23-12(22)6-5-11(21)18-13-9-4-3-8(14(15,16)17)7-10(9)19-20-13/h3-4,7H,2,5-6H2,1H3,(H2,18,19,20,21)
InChIKeyMNEMJTRFQRTIKE-UHFFFAOYSA-N
XLogP2.86
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.28
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-4-[[6-(trifluoromethyl)-1H-indazol-3-yl]amino]butanoate?
The IUPAC name of ethyl 4-oxo-4-[[6-(trifluoromethyl)-1H-indazol-3-yl]amino]butanoate (CID 22319539) is ethyl 4-oxo-4-[[6-(trifluoromethyl)-1H-indazol-3-yl]amino]butanoate.
What is the SMILES notation for ethyl 4-oxo-4-[[6-(trifluoromethyl)-1H-indazol-3-yl]amino]butanoate?
The canonical SMILES for ethyl 4-oxo-4-[[6-(trifluoromethyl)-1H-indazol-3-yl]amino]butanoate is CCOC(=O)CCC(=O)Nc1n[nH]c2cc(C(F)(F)F)ccc12.
What is the InChIKey of ethyl 4-oxo-4-[[6-(trifluoromethyl)-1H-indazol-3-yl]amino]butanoate?
The InChIKey is MNEMJTRFQRTIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O3/c1-2-23-12(22)6-5-11(21)18-13-9-4-3-8(14(15,16)17)7-10(9)19-20-13/h3-4,7H,2,5-6H2,1H3,(H2,18,19,20,21).
What are the key properties of ethyl 4-oxo-4-[[6-(trifluoromethyl)-1H-indazol-3-yl]amino]butanoate?
ethyl 4-oxo-4-[[6-(trifluoromethyl)-1H-indazol-3-yl]amino]butanoate has a molecular weight of 329.28 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-4-[[6-(trifluoromethyl)-1H-indazol-3-yl]amino]butanoate is sourced from PubChem (CID 22319539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).