ethyl (6E)-6-(dimethylaminomethylidene)-7-oxo-2-(2,2,2-trifluoroethyl)-4,5-dihydroindazole-3-carboxylate

C15H18F3N3O3 — CID 57444085

IUPACethyl (6E)-6-(dimethylaminomethylidene)-7-oxo-2-(2,2,2-trifluoroethyl)-4,5-dihydroindazole-3-carboxylate
SMILESCCOC(=O)c1c2c(nn1CC(F)(F)F)C(=O)/C(=C/N(C)C)CC2
InChIInChI=1S/C15H18F3N3O3/c1-4-24-14(23)12-10-6-5-9(7-20(2)3)13(22)11(10)19-21(12)8-15(16,17)18/h7H,4-6,8H2,1-3H3/b9-7+
InChIKeyBQDQSNUVRWPIOJ-VQHVLOKHSA-N
MW345.32 g/mol
LogP2.20
Rot. Bonds4

About ethyl (6E)-6-(dimethylaminomethylidene)-7-oxo-2-(2,2,2-trifluoroethyl)-4,5-dihydroindazole-3-carboxylate

ethyl (6E)-6-(dimethylaminomethylidene)-7-oxo-2-(2,2,2-trifluoroethyl)-4,5-dihydroindazole-3-carboxylate (PubChem CID 57444085) has the molecular formula C15H18F3N3O3 and a molecular weight of 345.32 g/mol. Its IUPAC name is ethyl (6E)-6-(dimethylaminomethylidene)-7-oxo-2-(2,2,2-trifluoroethyl)-4,5-dihydroindazole-3-carboxylate.

Molecular Properties

Compound Nameethyl (6E)-6-(dimethylaminomethylidene)-7-oxo-2-(2,2,2-trifluoroethyl)-4,5-dihydroindazole-3-carboxylate
PubChem CID57444085
Molecular FormulaC15H18F3N3O3
Molecular Weight345.32 g/mol
Exact Mass345.13
IUPAC Nameethyl (6E)-6-(dimethylaminomethylidene)-7-oxo-2-(2,2,2-trifluoroethyl)-4,5-dihydroindazole-3-carboxylate
SMILESCCOC(=O)c1c2c(nn1CC(F)(F)F)C(=O)/C(=C/N(C)C)CC2
InChIInChI=1S/C15H18F3N3O3/c1-4-24-14(23)12-10-6-5-9(7-20(2)3)13(22)11(10)19-21(12)8-15(16,17)18/h7H,4-6,8H2,1-3H3/b9-7+
InChIKeyBQDQSNUVRWPIOJ-VQHVLOKHSA-N
XLogP2.20
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 52.20
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 (6E)-6-(dimethylaminomethylidene)-7-oxo-2-(2,2,2-trifluoroethyl)-4,5-dihydroindazole-3-carboxylate?
The IUPAC name of ethyl (6E)-6-(dimethylaminomethylidene)-7-oxo-2-(2,2,2-trifluoroethyl)-4,5-dihydroindazole-3-carboxylate (CID 57444085) is ethyl (6E)-6-(dimethylaminomethylidene)-7-oxo-2-(2,2,2-trifluoroethyl)-4,5-dihydroindazole-3-carboxylate.
What is the SMILES notation for ethyl (6E)-6-(dimethylaminomethylidene)-7-oxo-2-(2,2,2-trifluoroethyl)-4,5-dihydroindazole-3-carboxylate?
The canonical SMILES for ethyl (6E)-6-(dimethylaminomethylidene)-7-oxo-2-(2,2,2-trifluoroethyl)-4,5-dihydroindazole-3-carboxylate is CCOC(=O)c1c2c(nn1CC(F)(F)F)C(=O)/C(=C/N(C)C)CC2.
What is the InChIKey of ethyl (6E)-6-(dimethylaminomethylidene)-7-oxo-2-(2,2,2-trifluoroethyl)-4,5-dihydroindazole-3-carboxylate?
The InChIKey is BQDQSNUVRWPIOJ-VQHVLOKHSA-N. The full InChI is InChI=1S/C15H18F3N3O3/c1-4-24-14(23)12-10-6-5-9(7-20(2)3)13(22)11(10)19-21(12)8-15(16,17)18/h7H,4-6,8H2,1-3H3/b9-7+.
What are the key properties of ethyl (6E)-6-(dimethylaminomethylidene)-7-oxo-2-(2,2,2-trifluoroethyl)-4,5-dihydroindazole-3-carboxylate?
ethyl (6E)-6-(dimethylaminomethylidene)-7-oxo-2-(2,2,2-trifluoroethyl)-4,5-dihydroindazole-3-carboxylate has a molecular weight of 345.32 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6E)-6-(dimethylaminomethylidene)-7-oxo-2-(2,2,2-trifluoroethyl)-4,5-dihydroindazole-3-carboxylate is sourced from PubChem (CID 57444085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).