ethyl (6Z)-6-(dimethylaminomethylidene)-1-(2-ethoxy-2-oxoethyl)-7-oxo-4,5-dihydroindazole-3-carboxylate

C17H23N3O5 — CID 68938647

IUPACethyl (6Z)-6-(dimethylaminomethylidene)-1-(2-ethoxy-2-oxoethyl)-7-oxo-4,5-dihydroindazole-3-carboxylate
SMILESCCOC(=O)Cn1nc(C(=O)OCC)c2c1C(=O)/C(=C\N(C)C)CC2
InChIInChI=1S/C17H23N3O5/c1-5-24-13(21)10-20-15-12(14(18-20)17(23)25-6-2)8-7-11(16(15)22)9-19(3)4/h9H,5-8,10H2,1-4H3/b11-9-
InChIKeyZTBPWEDSFZRDRY-LUAWRHEFSA-N
MW349.39 g/mol
LogP1.20
Rot. Bonds6

About ethyl (6Z)-6-(dimethylaminomethylidene)-1-(2-ethoxy-2-oxoethyl)-7-oxo-4,5-dihydroindazole-3-carboxylate

ethyl (6Z)-6-(dimethylaminomethylidene)-1-(2-ethoxy-2-oxoethyl)-7-oxo-4,5-dihydroindazole-3-carboxylate (PubChem CID 68938647) has the molecular formula C17H23N3O5 and a molecular weight of 349.39 g/mol. Its IUPAC name is ethyl (6Z)-6-(dimethylaminomethylidene)-1-(2-ethoxy-2-oxoethyl)-7-oxo-4,5-dihydroindazole-3-carboxylate.

Molecular Properties

Compound Nameethyl (6Z)-6-(dimethylaminomethylidene)-1-(2-ethoxy-2-oxoethyl)-7-oxo-4,5-dihydroindazole-3-carboxylate
PubChem CID68938647
Molecular FormulaC17H23N3O5
Molecular Weight349.39 g/mol
Exact Mass349.16
IUPAC Nameethyl (6Z)-6-(dimethylaminomethylidene)-1-(2-ethoxy-2-oxoethyl)-7-oxo-4,5-dihydroindazole-3-carboxylate
SMILESCCOC(=O)Cn1nc(C(=O)OCC)c2c1C(=O)/C(=C\N(C)C)CC2
InChIInChI=1S/C17H23N3O5/c1-5-24-13(21)10-20-15-12(14(18-20)17(23)25-6-2)8-7-11(16(15)22)9-19(3)4/h9H,5-8,10H2,1-4H3/b11-9-
InChIKeyZTBPWEDSFZRDRY-LUAWRHEFSA-N
XLogP1.20
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (6Z)-6-(dimethylaminomethylidene)-1-(2-ethoxy-2-oxoethyl)-7-oxo-4,5-dihydroindazole-3-carboxylate?
The IUPAC name of ethyl (6Z)-6-(dimethylaminomethylidene)-1-(2-ethoxy-2-oxoethyl)-7-oxo-4,5-dihydroindazole-3-carboxylate (CID 68938647) is ethyl (6Z)-6-(dimethylaminomethylidene)-1-(2-ethoxy-2-oxoethyl)-7-oxo-4,5-dihydroindazole-3-carboxylate.
What is the SMILES notation for ethyl (6Z)-6-(dimethylaminomethylidene)-1-(2-ethoxy-2-oxoethyl)-7-oxo-4,5-dihydroindazole-3-carboxylate?
The canonical SMILES for ethyl (6Z)-6-(dimethylaminomethylidene)-1-(2-ethoxy-2-oxoethyl)-7-oxo-4,5-dihydroindazole-3-carboxylate is CCOC(=O)Cn1nc(C(=O)OCC)c2c1C(=O)/C(=C\N(C)C)CC2.
What is the InChIKey of ethyl (6Z)-6-(dimethylaminomethylidene)-1-(2-ethoxy-2-oxoethyl)-7-oxo-4,5-dihydroindazole-3-carboxylate?
The InChIKey is ZTBPWEDSFZRDRY-LUAWRHEFSA-N. The full InChI is InChI=1S/C17H23N3O5/c1-5-24-13(21)10-20-15-12(14(18-20)17(23)25-6-2)8-7-11(16(15)22)9-19(3)4/h9H,5-8,10H2,1-4H3/b11-9-.
What are the key properties of ethyl (6Z)-6-(dimethylaminomethylidene)-1-(2-ethoxy-2-oxoethyl)-7-oxo-4,5-dihydroindazole-3-carboxylate?
ethyl (6Z)-6-(dimethylaminomethylidene)-1-(2-ethoxy-2-oxoethyl)-7-oxo-4,5-dihydroindazole-3-carboxylate has a molecular weight of 349.39 g/mol, XLogP of 1.20, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6Z)-6-(dimethylaminomethylidene)-1-(2-ethoxy-2-oxoethyl)-7-oxo-4,5-dihydroindazole-3-carboxylate is sourced from PubChem (CID 68938647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).