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

C19H23N3O3 — CID 5308710

IUPACethyl 3-[[2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)Cn2cc3c(n2)CCC(C)C3)c1
InChIInChI=1S/C19H23N3O3/c1-3-25-19(24)14-5-4-6-16(10-14)20-18(23)12-22-11-15-9-13(2)7-8-17(15)21-22/h4-6,10-11,13H,3,7-9,12H2,1-2H3,(H,20,23)
InChIKeyNZPMDDXJWHIJLX-UHFFFAOYSA-N
MW341.41 g/mol
LogP2.82
Rot. Bonds5

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

ethyl 3-[[2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)acetyl]amino]benzoate (PubChem CID 5308710) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is ethyl 3-[[2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)acetyl]amino]benzoate
PubChem CID5308710
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Nameethyl 3-[[2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)Cn2cc3c(n2)CCC(C)C3)c1
InChIInChI=1S/C19H23N3O3/c1-3-25-19(24)14-5-4-6-16(10-14)20-18(23)12-22-11-15-9-13(2)7-8-17(15)21-22/h4-6,10-11,13H,3,7-9,12H2,1-2H3,(H,20,23)
InChIKeyNZPMDDXJWHIJLX-UHFFFAOYSA-N
XLogP2.82
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)acetyl]amino]benzoate?
The IUPAC name of ethyl 3-[[2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)acetyl]amino]benzoate (CID 5308710) is ethyl 3-[[2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)acetyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)acetyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)Cn2cc3c(n2)CCC(C)C3)c1.
What is the InChIKey of ethyl 3-[[2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)acetyl]amino]benzoate?
The InChIKey is NZPMDDXJWHIJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-3-25-19(24)14-5-4-6-16(10-14)20-18(23)12-22-11-15-9-13(2)7-8-17(15)21-22/h4-6,10-11,13H,3,7-9,12H2,1-2H3,(H,20,23).
What are the key properties of ethyl 3-[[2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)acetyl]amino]benzoate?
ethyl 3-[[2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)acetyl]amino]benzoate has a molecular weight of 341.41 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)acetyl]amino]benzoate is sourced from PubChem (CID 5308710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).