ethyl 2-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzoate

C19H22N2O3 — CID 118711128

IUPACethyl 2-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzoate
SMILESCCOC(=O)c1ccccc1-n1nc(C)c2c1CC(C)(C)CC2=O
InChIInChI=1S/C19H22N2O3/c1-5-24-18(23)13-8-6-7-9-14(13)21-15-10-19(3,4)11-16(22)17(15)12(2)20-21/h6-9H,5,10-11H2,1-4H3
InChIKeyXDIFSYAQXYESOU-UHFFFAOYSA-N
MW326.40 g/mol
LogP3.51
Rot. Bonds3

About ethyl 2-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzoate

ethyl 2-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzoate (PubChem CID 118711128) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is ethyl 2-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzoate.

Molecular Properties

Compound Nameethyl 2-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzoate
PubChem CID118711128
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Nameethyl 2-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzoate
SMILESCCOC(=O)c1ccccc1-n1nc(C)c2c1CC(C)(C)CC2=O
InChIInChI=1S/C19H22N2O3/c1-5-24-18(23)13-8-6-7-9-14(13)21-15-10-19(3,4)11-16(22)17(15)12(2)20-21/h6-9H,5,10-11H2,1-4H3
InChIKeyXDIFSYAQXYESOU-UHFFFAOYSA-N
XLogP3.51
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzoate?
The IUPAC name of ethyl 2-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzoate (CID 118711128) is ethyl 2-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzoate.
What is the SMILES notation for ethyl 2-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzoate?
The canonical SMILES for ethyl 2-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzoate is CCOC(=O)c1ccccc1-n1nc(C)c2c1CC(C)(C)CC2=O.
What is the InChIKey of ethyl 2-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzoate?
The InChIKey is XDIFSYAQXYESOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-5-24-18(23)13-8-6-7-9-14(13)21-15-10-19(3,4)11-16(22)17(15)12(2)20-21/h6-9H,5,10-11H2,1-4H3.
What are the key properties of ethyl 2-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzoate?
ethyl 2-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzoate has a molecular weight of 326.40 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzoate is sourced from PubChem (CID 118711128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).