ethyl 4-(6-aminoindazol-1-yl)-5-methyl-3-(methyliminomethyl)pyrrolo[1,2-b]pyridazine-6-carboxylate

C20H20N6O2 — CID 143026198

IUPACethyl 4-(6-aminoindazol-1-yl)-5-methyl-3-(methyliminomethyl)pyrrolo[1,2-b]pyridazine-6-carboxylate
SMILESCCOC(=O)c1cn2ncc(/C=N\C)c(-n3ncc4ccc(N)cc43)c2c1C
InChIInChI=1S/C20H20N6O2/c1-4-28-20(27)16-11-25-18(12(16)2)19(14(8-22-3)10-23-25)26-17-7-15(21)6-5-13(17)9-24-26/h5-11H,4,21H2,1-3H3/b22-8-
InChIKeyYYGTVVHTFXPFFR-UYOCIXKTSA-N
MW376.42 g/mol
LogP2.79
Rot. Bonds4

About ethyl 4-(6-aminoindazol-1-yl)-5-methyl-3-(methyliminomethyl)pyrrolo[1,2-b]pyridazine-6-carboxylate

ethyl 4-(6-aminoindazol-1-yl)-5-methyl-3-(methyliminomethyl)pyrrolo[1,2-b]pyridazine-6-carboxylate (PubChem CID 143026198) has the molecular formula C20H20N6O2 and a molecular weight of 376.42 g/mol. Its IUPAC name is ethyl 4-(6-aminoindazol-1-yl)-5-methyl-3-(methyliminomethyl)pyrrolo[1,2-b]pyridazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-(6-aminoindazol-1-yl)-5-methyl-3-(methyliminomethyl)pyrrolo[1,2-b]pyridazine-6-carboxylate
PubChem CID143026198
Molecular FormulaC20H20N6O2
Molecular Weight376.42 g/mol
Exact Mass376.16
IUPAC Nameethyl 4-(6-aminoindazol-1-yl)-5-methyl-3-(methyliminomethyl)pyrrolo[1,2-b]pyridazine-6-carboxylate
SMILESCCOC(=O)c1cn2ncc(/C=N\C)c(-n3ncc4ccc(N)cc43)c2c1C
InChIInChI=1S/C20H20N6O2/c1-4-28-20(27)16-11-25-18(12(16)2)19(14(8-22-3)10-23-25)26-17-7-15(21)6-5-13(17)9-24-26/h5-11H,4,21H2,1-3H3/b22-8-
InChIKeyYYGTVVHTFXPFFR-UYOCIXKTSA-N
XLogP2.79
TPSA99.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(6-aminoindazol-1-yl)-3-cyano-5,7-dimethylpyrrolo[1,2-b]pyridazine-6-carboxylate
CID 20791624
ethyl 4-chloro-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate
CID 58859633
ethyl 4-(7-azabicyclo[2.2.1]heptan-7-yl)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate
CID 21025100
ethyl (2Z)-1,7-diamino-2-hydrazinylidenequinoline-3-carboxylate
CID 143027101
ethyl 5-aminoindazole-1-carboxylate
CID 119086804
ethyl 4-(4-acetylpiperazin-1-yl)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate
CID 21025102
1-(ethoxymethyl)indazol-6-amine
CID 65369977
1-(4,6-dimethylpyrimidin-2-yl)indazol-6-amine
CID 61174887
3-(6-aminoindazol-1-yl)-2,2-dimethylpropanoic acid
CID 79624094
methyl 4-(6-aminoindazol-1-yl)pyrimidine-2-carboxylate
CID 66285327
methyl 3-(6-aminoindazol-1-yl)-2,2-dimethylpropanoate
CID 79624093
ethyl 5-amino-3-fluoro-2-(1-methylindazol-6-yl)benzoate
CID 150448868

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(6-aminoindazol-1-yl)-5-methyl-3-(methyliminomethyl)pyrrolo[1,2-b]pyridazine-6-carboxylate?
The IUPAC name of ethyl 4-(6-aminoindazol-1-yl)-5-methyl-3-(methyliminomethyl)pyrrolo[1,2-b]pyridazine-6-carboxylate (CID 143026198) is ethyl 4-(6-aminoindazol-1-yl)-5-methyl-3-(methyliminomethyl)pyrrolo[1,2-b]pyridazine-6-carboxylate.
What is the SMILES notation for ethyl 4-(6-aminoindazol-1-yl)-5-methyl-3-(methyliminomethyl)pyrrolo[1,2-b]pyridazine-6-carboxylate?
The canonical SMILES for ethyl 4-(6-aminoindazol-1-yl)-5-methyl-3-(methyliminomethyl)pyrrolo[1,2-b]pyridazine-6-carboxylate is CCOC(=O)c1cn2ncc(/C=N\C)c(-n3ncc4ccc(N)cc43)c2c1C.
What is the InChIKey of ethyl 4-(6-aminoindazol-1-yl)-5-methyl-3-(methyliminomethyl)pyrrolo[1,2-b]pyridazine-6-carboxylate?
The InChIKey is YYGTVVHTFXPFFR-UYOCIXKTSA-N. The full InChI is InChI=1S/C20H20N6O2/c1-4-28-20(27)16-11-25-18(12(16)2)19(14(8-22-3)10-23-25)26-17-7-15(21)6-5-13(17)9-24-26/h5-11H,4,21H2,1-3H3/b22-8-.
What are the key properties of ethyl 4-(6-aminoindazol-1-yl)-5-methyl-3-(methyliminomethyl)pyrrolo[1,2-b]pyridazine-6-carboxylate?
ethyl 4-(6-aminoindazol-1-yl)-5-methyl-3-(methyliminomethyl)pyrrolo[1,2-b]pyridazine-6-carboxylate has a molecular weight of 376.42 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(6-aminoindazol-1-yl)-5-methyl-3-(methyliminomethyl)pyrrolo[1,2-b]pyridazine-6-carboxylate is sourced from PubChem (CID 143026198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).