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

C16H23N3O3 — CID 68668519

IUPACethyl (6Z)-6-(dimethylaminomethylidene)-7-oxo-1-propan-2-yl-4,5-dihydroindazole-3-carboxylate
SMILESCCOC(=O)c1nn(C(C)C)c2c1CC/C(=C/N(C)C)C2=O
InChIInChI=1S/C16H23N3O3/c1-6-22-16(21)13-12-8-7-11(9-18(4)5)15(20)14(12)19(17-13)10(2)3/h9-10H,6-8H2,1-5H3/b11-9-
InChIKeyVKNHSFDNALBKKH-LUAWRHEFSA-N
MW305.38 g/mol
LogP2.22
Rot. Bonds4

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

ethyl (6Z)-6-(dimethylaminomethylidene)-7-oxo-1-propan-2-yl-4,5-dihydroindazole-3-carboxylate (PubChem CID 68668519) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is ethyl (6Z)-6-(dimethylaminomethylidene)-7-oxo-1-propan-2-yl-4,5-dihydroindazole-3-carboxylate.

Molecular Properties

Compound Nameethyl (6Z)-6-(dimethylaminomethylidene)-7-oxo-1-propan-2-yl-4,5-dihydroindazole-3-carboxylate
PubChem CID68668519
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Nameethyl (6Z)-6-(dimethylaminomethylidene)-7-oxo-1-propan-2-yl-4,5-dihydroindazole-3-carboxylate
SMILESCCOC(=O)c1nn(C(C)C)c2c1CC/C(=C/N(C)C)C2=O
InChIInChI=1S/C16H23N3O3/c1-6-22-16(21)13-12-8-7-11(9-18(4)5)15(20)14(12)19(17-13)10(2)3/h9-10H,6-8H2,1-5H3/b11-9-
InChIKeyVKNHSFDNALBKKH-LUAWRHEFSA-N
XLogP2.22
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 52.22
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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Related Compounds

ethyl (6Z)-6-(dimethylaminomethylidene)-1-(2-ethoxy-2-oxoethyl)-7-oxo-4,5-dihydroindazole-3-carboxylate
CID 68938647
ethyl (6Z)-6-(dimethylaminomethylidene)-7-oxo-1-phenyl-4,5-dihydroindazole-3-carboxylate
CID 68936625
ethyl 6-(dimethylaminomethylidene)-7-oxo-1-pyridin-2-yl-4,5-dihydroindazole-3-carboxylate
CID 68934272
methyl 6-(dimethylaminomethylidene)-1-ethyl-7-oxo-4,5-dihydroindazole-3-carboxylate
CID 141497739
ethyl (5E)-5-(dimethylaminomethylidene)-4-oxo-3-[2-tri(propan-2-yl)silylethynyl]-6,7-dihydro-2-benzothiophene-1-carboxylate
CID 171457487
ethyl 5-(dimethylaminomethylidene)-3-methylsulfanyl-4-oxo-6,7-dihydro-2-benzothiophene-1-carboxylate
CID 3808655
ethyl (7E)-7-(dimethylaminomethylidene)-8-oxo-5,6-dihydroindolizine-3-carboxylate
CID 171855014
ethyl 1-tert-butyl-6-(dimethylaminomethylidene)-7-hydroxy-5,7-dihydro-4H-indazole-3-carboxylate
CID 123540330
ethyl (6Z)-6-(dimethylaminomethylidene)-4-methyl-7-oxo-1-propan-2-yl-5H-benzimidazole-4-carboxylate
CID 142345823
5-(dimethylaminomethylidene)-3-propan-2-yl-6,7-dihydrobenzimidazol-4-one
CID 146337132
ethyl 5-hydroxy-1-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 83854577
ethyl (6R,7R)-6,7-dimethyl-1-propan-2-yl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine-3-carboxylate
CID 177302883

Frequently Asked Questions

What is the IUPAC name of ethyl (6Z)-6-(dimethylaminomethylidene)-7-oxo-1-propan-2-yl-4,5-dihydroindazole-3-carboxylate?
The IUPAC name of ethyl (6Z)-6-(dimethylaminomethylidene)-7-oxo-1-propan-2-yl-4,5-dihydroindazole-3-carboxylate (CID 68668519) is ethyl (6Z)-6-(dimethylaminomethylidene)-7-oxo-1-propan-2-yl-4,5-dihydroindazole-3-carboxylate.
What is the SMILES notation for ethyl (6Z)-6-(dimethylaminomethylidene)-7-oxo-1-propan-2-yl-4,5-dihydroindazole-3-carboxylate?
The canonical SMILES for ethyl (6Z)-6-(dimethylaminomethylidene)-7-oxo-1-propan-2-yl-4,5-dihydroindazole-3-carboxylate is CCOC(=O)c1nn(C(C)C)c2c1CC/C(=C/N(C)C)C2=O.
What is the InChIKey of ethyl (6Z)-6-(dimethylaminomethylidene)-7-oxo-1-propan-2-yl-4,5-dihydroindazole-3-carboxylate?
The InChIKey is VKNHSFDNALBKKH-LUAWRHEFSA-N. The full InChI is InChI=1S/C16H23N3O3/c1-6-22-16(21)13-12-8-7-11(9-18(4)5)15(20)14(12)19(17-13)10(2)3/h9-10H,6-8H2,1-5H3/b11-9-.
What are the key properties of ethyl (6Z)-6-(dimethylaminomethylidene)-7-oxo-1-propan-2-yl-4,5-dihydroindazole-3-carboxylate?
ethyl (6Z)-6-(dimethylaminomethylidene)-7-oxo-1-propan-2-yl-4,5-dihydroindazole-3-carboxylate has a molecular weight of 305.38 g/mol, XLogP of 2.22, 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-propan-2-yl-4,5-dihydroindazole-3-carboxylate is sourced from PubChem (CID 68668519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).