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

C19H21N3O3 — CID 68936625

IUPACethyl (6Z)-6-(dimethylaminomethylidene)-7-oxo-1-phenyl-4,5-dihydroindazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)c2c1CC/C(=C/N(C)C)C2=O
InChIInChI=1S/C19H21N3O3/c1-4-25-19(24)16-15-11-10-13(12-21(2)3)18(23)17(15)22(20-16)14-8-6-5-7-9-14/h5-9,12H,4,10-11H2,1-3H3/b13-12-
InChIKeyDOBDQOPVWBKIGC-SEYXRHQNSA-N
MW339.40 g/mol
LogP2.62
Rot. Bonds4

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

ethyl (6Z)-6-(dimethylaminomethylidene)-7-oxo-1-phenyl-4,5-dihydroindazole-3-carboxylate (PubChem CID 68936625) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is ethyl (6Z)-6-(dimethylaminomethylidene)-7-oxo-1-phenyl-4,5-dihydroindazole-3-carboxylate.

Molecular Properties

Compound Nameethyl (6Z)-6-(dimethylaminomethylidene)-7-oxo-1-phenyl-4,5-dihydroindazole-3-carboxylate
PubChem CID68936625
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Nameethyl (6Z)-6-(dimethylaminomethylidene)-7-oxo-1-phenyl-4,5-dihydroindazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)c2c1CC/C(=C/N(C)C)C2=O
InChIInChI=1S/C19H21N3O3/c1-4-25-19(24)16-15-11-10-13(12-21(2)3)18(23)17(15)22(20-16)14-8-6-5-7-9-14/h5-9,12H,4,10-11H2,1-3H3/b13-12-
InChIKeyDOBDQOPVWBKIGC-SEYXRHQNSA-N
XLogP2.62
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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)-7-oxo-1-phenyl-4,5-dihydroindazole-3-carboxylate?
The IUPAC name of ethyl (6Z)-6-(dimethylaminomethylidene)-7-oxo-1-phenyl-4,5-dihydroindazole-3-carboxylate (CID 68936625) is ethyl (6Z)-6-(dimethylaminomethylidene)-7-oxo-1-phenyl-4,5-dihydroindazole-3-carboxylate.
What is the SMILES notation for ethyl (6Z)-6-(dimethylaminomethylidene)-7-oxo-1-phenyl-4,5-dihydroindazole-3-carboxylate?
The canonical SMILES for ethyl (6Z)-6-(dimethylaminomethylidene)-7-oxo-1-phenyl-4,5-dihydroindazole-3-carboxylate is CCOC(=O)c1nn(-c2ccccc2)c2c1CC/C(=C/N(C)C)C2=O.
What is the InChIKey of ethyl (6Z)-6-(dimethylaminomethylidene)-7-oxo-1-phenyl-4,5-dihydroindazole-3-carboxylate?
The InChIKey is DOBDQOPVWBKIGC-SEYXRHQNSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-4-25-19(24)16-15-11-10-13(12-21(2)3)18(23)17(15)22(20-16)14-8-6-5-7-9-14/h5-9,12H,4,10-11H2,1-3H3/b13-12-.
What are the key properties of ethyl (6Z)-6-(dimethylaminomethylidene)-7-oxo-1-phenyl-4,5-dihydroindazole-3-carboxylate?
ethyl (6Z)-6-(dimethylaminomethylidene)-7-oxo-1-phenyl-4,5-dihydroindazole-3-carboxylate has a molecular weight of 339.40 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6Z)-6-(dimethylaminomethylidene)-7-oxo-1-phenyl-4,5-dihydroindazole-3-carboxylate is sourced from PubChem (CID 68936625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).