ethyl 3-[7-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzoate

C17H17F3N2O3 — CID 149447997

IUPACethyl 3-[7-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzoate
SMILESCCOC(=O)c1cccc(-n2nc(C(F)(F)F)c3c2C(O)CCC3)c1
InChIInChI=1S/C17H17F3N2O3/c1-2-25-16(24)10-5-3-6-11(9-10)22-14-12(7-4-8-13(14)23)15(21-22)17(18,19)20/h3,5-6,9,13,23H,2,4,7-8H2,1H3
InChIKeyYXBFLEVOPBRXPX-UHFFFAOYSA-N
MW354.33 g/mol
LogP3.44
Rot. Bonds3

About ethyl 3-[7-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzoate

ethyl 3-[7-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzoate (PubChem CID 149447997) has the molecular formula C17H17F3N2O3 and a molecular weight of 354.33 g/mol. Its IUPAC name is ethyl 3-[7-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[7-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzoate
PubChem CID149447997
Molecular FormulaC17H17F3N2O3
Molecular Weight354.33 g/mol
Exact Mass354.12
IUPAC Nameethyl 3-[7-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzoate
SMILESCCOC(=O)c1cccc(-n2nc(C(F)(F)F)c3c2C(O)CCC3)c1
InChIInChI=1S/C17H17F3N2O3/c1-2-25-16(24)10-5-3-6-11(9-10)22-14-12(7-4-8-13(14)23)15(21-22)17(18,19)20/h3,5-6,9,13,23H,2,4,7-8H2,1H3
InChIKeyYXBFLEVOPBRXPX-UHFFFAOYSA-N
XLogP3.44
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[7-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzoate?
The IUPAC name of ethyl 3-[7-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzoate (CID 149447997) is ethyl 3-[7-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzoate.
What is the SMILES notation for ethyl 3-[7-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzoate?
The canonical SMILES for ethyl 3-[7-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzoate is CCOC(=O)c1cccc(-n2nc(C(F)(F)F)c3c2C(O)CCC3)c1.
What is the InChIKey of ethyl 3-[7-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzoate?
The InChIKey is YXBFLEVOPBRXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O3/c1-2-25-16(24)10-5-3-6-11(9-10)22-14-12(7-4-8-13(14)23)15(21-22)17(18,19)20/h3,5-6,9,13,23H,2,4,7-8H2,1H3.
What are the key properties of ethyl 3-[7-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzoate?
ethyl 3-[7-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzoate has a molecular weight of 354.33 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[7-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzoate is sourced from PubChem (CID 149447997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).