ethyl 3-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]benzoate

C19H20F3N3O3 — CID 58267401

IUPACethyl 3-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)c1
InChIInChI=1S/C19H20F3N3O3/c1-2-28-18(27)12-6-5-7-13(10-12)23-16(26)11-25-15-9-4-3-8-14(15)17(24-25)19(20,21)22/h5-7,10H,2-4,8-9,11H2,1H3,(H,23,26)
InChIKeyONJCCEMOHMBUQH-UHFFFAOYSA-N
MW395.38 g/mol
LogP3.60
Rot. Bonds5

About ethyl 3-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]benzoate

ethyl 3-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]benzoate (PubChem CID 58267401) has the molecular formula C19H20F3N3O3 and a molecular weight of 395.38 g/mol. Its IUPAC name is ethyl 3-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]benzoate
PubChem CID58267401
Molecular FormulaC19H20F3N3O3
Molecular Weight395.38 g/mol
Exact Mass395.15
IUPAC Nameethyl 3-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)c1
InChIInChI=1S/C19H20F3N3O3/c1-2-28-18(27)12-6-5-7-13(10-12)23-16(26)11-25-15-9-4-3-8-14(15)17(24-25)19(20,21)22/h5-7,10H,2-4,8-9,11H2,1H3,(H,23,26)
InChIKeyONJCCEMOHMBUQH-UHFFFAOYSA-N
XLogP3.60
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.38
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 3-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]benzoate (CID 58267401) is ethyl 3-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)c1.
What is the InChIKey of ethyl 3-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]benzoate?
The InChIKey is ONJCCEMOHMBUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O3/c1-2-28-18(27)12-6-5-7-13(10-12)23-16(26)11-25-15-9-4-3-8-14(15)17(24-25)19(20,21)22/h5-7,10H,2-4,8-9,11H2,1H3,(H,23,26).
What are the key properties of ethyl 3-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]benzoate?
ethyl 3-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]benzoate has a molecular weight of 395.38 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 58267401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).