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

C14H19N3O3 — CID 141497739

IUPACmethyl 6-(dimethylaminomethylidene)-1-ethyl-7-oxo-4,5-dihydroindazole-3-carboxylate
SMILESCCn1nc(C(=O)OC)c2c1C(=O)C(=CN(C)C)CC2
InChIInChI=1S/C14H19N3O3/c1-5-17-12-10(11(15-17)14(19)20-4)7-6-9(13(12)18)8-16(2)3/h8H,5-7H2,1-4H3
InChIKeyCWTISUYVOKGMGE-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.26
Rot. Bonds3

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

methyl 6-(dimethylaminomethylidene)-1-ethyl-7-oxo-4,5-dihydroindazole-3-carboxylate (PubChem CID 141497739) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is methyl 6-(dimethylaminomethylidene)-1-ethyl-7-oxo-4,5-dihydroindazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-(dimethylaminomethylidene)-1-ethyl-7-oxo-4,5-dihydroindazole-3-carboxylate
PubChem CID141497739
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Namemethyl 6-(dimethylaminomethylidene)-1-ethyl-7-oxo-4,5-dihydroindazole-3-carboxylate
SMILESCCn1nc(C(=O)OC)c2c1C(=O)C(=CN(C)C)CC2
InChIInChI=1S/C14H19N3O3/c1-5-17-12-10(11(15-17)14(19)20-4)7-6-9(13(12)18)8-16(2)3/h8H,5-7H2,1-4H3
InChIKeyCWTISUYVOKGMGE-UHFFFAOYSA-N
XLogP1.26
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.26
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-propan-2-yl-4,5-dihydroindazole-3-carboxylate
CID 68668519
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 1-ethyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate
CID 105462928
3-cyclopropyl-5-(dimethylaminomethylidene)-2-ethyl-6,7-dihydroindazol-4-one
CID 77450606
methyl 1-methyl-7-(oxomethylidene)-5,6-dihydro-4H-indazole-3-carboxylate
CID 175877986
ethyl 5-(dimethylaminomethylidene)-3-methylsulfanyl-4-oxo-6,7-dihydro-2-benzothiophene-1-carboxylate
CID 3808655
5-(dimethylaminomethylidene)-3-propan-2-yl-6,7-dihydrobenzimidazol-4-one
CID 146337132
ethyl (5E)-5-(dimethylaminomethylidene)-4-oxo-3-[2-tri(propan-2-yl)silylethynyl]-6,7-dihydro-2-benzothiophene-1-carboxylate
CID 171457487
methyl 4-[(E)-(5,8-dimethyl-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]-1,5-dimethylpyrazole-3-carboxylate
CID 166227012
methyl 5-amino-4-cyclohexyl-1-ethylpyrazole-3-carboxylate
CID 165486036

Frequently Asked Questions

What is the IUPAC name of methyl 6-(dimethylaminomethylidene)-1-ethyl-7-oxo-4,5-dihydroindazole-3-carboxylate?
The IUPAC name of methyl 6-(dimethylaminomethylidene)-1-ethyl-7-oxo-4,5-dihydroindazole-3-carboxylate (CID 141497739) is methyl 6-(dimethylaminomethylidene)-1-ethyl-7-oxo-4,5-dihydroindazole-3-carboxylate.
What is the SMILES notation for methyl 6-(dimethylaminomethylidene)-1-ethyl-7-oxo-4,5-dihydroindazole-3-carboxylate?
The canonical SMILES for methyl 6-(dimethylaminomethylidene)-1-ethyl-7-oxo-4,5-dihydroindazole-3-carboxylate is CCn1nc(C(=O)OC)c2c1C(=O)C(=CN(C)C)CC2.
What is the InChIKey of methyl 6-(dimethylaminomethylidene)-1-ethyl-7-oxo-4,5-dihydroindazole-3-carboxylate?
The InChIKey is CWTISUYVOKGMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-5-17-12-10(11(15-17)14(19)20-4)7-6-9(13(12)18)8-16(2)3/h8H,5-7H2,1-4H3.
What are the key properties of methyl 6-(dimethylaminomethylidene)-1-ethyl-7-oxo-4,5-dihydroindazole-3-carboxylate?
methyl 6-(dimethylaminomethylidene)-1-ethyl-7-oxo-4,5-dihydroindazole-3-carboxylate has a molecular weight of 277.32 g/mol, XLogP of 1.26, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(dimethylaminomethylidene)-1-ethyl-7-oxo-4,5-dihydroindazole-3-carboxylate is sourced from PubChem (CID 141497739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).