ethyl 3-amino-7-(ethoxycarbonylamino)-5-(trifluoromethyl)indazole-2-carboxylate

C14H15F3N4O4 — CID 54395129

IUPACethyl 3-amino-7-(ethoxycarbonylamino)-5-(trifluoromethyl)indazole-2-carboxylate
SMILESCCOC(=O)Nc1cc(C(F)(F)F)cc2c(N)n(C(=O)OCC)nc12
InChIInChI=1S/C14H15F3N4O4/c1-3-24-12(22)19-9-6-7(14(15,16)17)5-8-10(9)20-21(11(8)18)13(23)25-4-2/h5-6H,3-4,18H2,1-2H3,(H,19,22)
InChIKeyVJJYFENMABXHBX-UHFFFAOYSA-N
MW360.29 g/mol
LogP3.21
Rot. Bonds3

About ethyl 3-amino-7-(ethoxycarbonylamino)-5-(trifluoromethyl)indazole-2-carboxylate

ethyl 3-amino-7-(ethoxycarbonylamino)-5-(trifluoromethyl)indazole-2-carboxylate (PubChem CID 54395129) has the molecular formula C14H15F3N4O4 and a molecular weight of 360.29 g/mol. Its IUPAC name is ethyl 3-amino-7-(ethoxycarbonylamino)-5-(trifluoromethyl)indazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-7-(ethoxycarbonylamino)-5-(trifluoromethyl)indazole-2-carboxylate
PubChem CID54395129
Molecular FormulaC14H15F3N4O4
Molecular Weight360.29 g/mol
Exact Mass360.10
IUPAC Nameethyl 3-amino-7-(ethoxycarbonylamino)-5-(trifluoromethyl)indazole-2-carboxylate
SMILESCCOC(=O)Nc1cc(C(F)(F)F)cc2c(N)n(C(=O)OCC)nc12
InChIInChI=1S/C14H15F3N4O4/c1-3-24-12(22)19-9-6-7(14(15,16)17)5-8-10(9)20-21(11(8)18)13(23)25-4-2/h5-6H,3-4,18H2,1-2H3,(H,19,22)
InChIKeyVJJYFENMABXHBX-UHFFFAOYSA-N
XLogP3.21
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.29
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-7-(ethoxycarbonylamino)-5-(trifluoromethyl)indazole-2-carboxylate?
The IUPAC name of ethyl 3-amino-7-(ethoxycarbonylamino)-5-(trifluoromethyl)indazole-2-carboxylate (CID 54395129) is ethyl 3-amino-7-(ethoxycarbonylamino)-5-(trifluoromethyl)indazole-2-carboxylate.
What is the SMILES notation for ethyl 3-amino-7-(ethoxycarbonylamino)-5-(trifluoromethyl)indazole-2-carboxylate?
The canonical SMILES for ethyl 3-amino-7-(ethoxycarbonylamino)-5-(trifluoromethyl)indazole-2-carboxylate is CCOC(=O)Nc1cc(C(F)(F)F)cc2c(N)n(C(=O)OCC)nc12.
What is the InChIKey of ethyl 3-amino-7-(ethoxycarbonylamino)-5-(trifluoromethyl)indazole-2-carboxylate?
The InChIKey is VJJYFENMABXHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N4O4/c1-3-24-12(22)19-9-6-7(14(15,16)17)5-8-10(9)20-21(11(8)18)13(23)25-4-2/h5-6H,3-4,18H2,1-2H3,(H,19,22).
What are the key properties of ethyl 3-amino-7-(ethoxycarbonylamino)-5-(trifluoromethyl)indazole-2-carboxylate?
ethyl 3-amino-7-(ethoxycarbonylamino)-5-(trifluoromethyl)indazole-2-carboxylate has a molecular weight of 360.29 g/mol, XLogP of 3.21, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-7-(ethoxycarbonylamino)-5-(trifluoromethyl)indazole-2-carboxylate is sourced from PubChem (CID 54395129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).