ethyl 4-(6-aminoindazol-1-yl)-3-cyano-5,7-dimethylpyrrolo[1,2-b]pyridazine-6-carboxylate

C20H18N6O2 — CID 20791624

IUPACethyl 4-(6-aminoindazol-1-yl)-3-cyano-5,7-dimethylpyrrolo[1,2-b]pyridazine-6-carboxylate
SMILESCCOC(=O)c1c(C)c2c(-n3ncc4ccc(N)cc43)c(C#N)cnn2c1C
InChIInChI=1S/C20H18N6O2/c1-4-28-20(27)17-11(2)18-19(14(8-21)10-23-25(18)12(17)3)26-16-7-15(22)6-5-13(16)9-24-26/h5-7,9-10H,4,22H2,1-3H3
InChIKeyILZRJSQVNFFNAD-UHFFFAOYSA-N
MW374.40 g/mol
LogP2.92
Rot. Bonds3

About ethyl 4-(6-aminoindazol-1-yl)-3-cyano-5,7-dimethylpyrrolo[1,2-b]pyridazine-6-carboxylate

ethyl 4-(6-aminoindazol-1-yl)-3-cyano-5,7-dimethylpyrrolo[1,2-b]pyridazine-6-carboxylate (PubChem CID 20791624) has the molecular formula C20H18N6O2 and a molecular weight of 374.40 g/mol. Its IUPAC name is ethyl 4-(6-aminoindazol-1-yl)-3-cyano-5,7-dimethylpyrrolo[1,2-b]pyridazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-(6-aminoindazol-1-yl)-3-cyano-5,7-dimethylpyrrolo[1,2-b]pyridazine-6-carboxylate
PubChem CID20791624
Molecular FormulaC20H18N6O2
Molecular Weight374.40 g/mol
Exact Mass374.15
IUPAC Nameethyl 4-(6-aminoindazol-1-yl)-3-cyano-5,7-dimethylpyrrolo[1,2-b]pyridazine-6-carboxylate
SMILESCCOC(=O)c1c(C)c2c(-n3ncc4ccc(N)cc43)c(C#N)cnn2c1C
InChIInChI=1S/C20H18N6O2/c1-4-28-20(27)17-11(2)18-19(14(8-21)10-23-25(18)12(17)3)26-16-7-15(22)6-5-13(16)9-24-26/h5-7,9-10H,4,22H2,1-3H3
InChIKeyILZRJSQVNFFNAD-UHFFFAOYSA-N
XLogP2.92
TPSA111.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(6-aminoindazol-1-yl)-5-methyl-3-(methyliminomethyl)pyrrolo[1,2-b]pyridazine-6-carboxylate
CID 143026198
2-(6-aminoindazol-1-yl)-5-chlorobenzonitrile
CID 62494224
2-(6-aminoindazol-1-yl)-4,6-dimethylpyridine-3-carboxamide
CID 61176213
ethyl 5-aminoindazole-1-carboxylate
CID 119086804
methyl 4-(6-aminoindazol-1-yl)pyrimidine-2-carboxylate
CID 66285327
ethyl 7-amino-6-cyano-1-oxo-3-phenyl-2H-pyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 102282138
1-(ethoxymethyl)indazol-6-amine
CID 65369977
5-amino-2-indazol-1-ylbenzonitrile
CID 55040979
1-(4,6-dimethylpyrimidin-2-yl)indazol-6-amine
CID 61174887
ethyl 2-[[2-(6-aminoindazol-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 22693350
1-(5-methyl-2-pyridinyl)indazol-6-amine
CID 61175078
3-(6-aminoindazol-1-yl)-2,2-dimethylpropanoic acid
CID 79624094

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(6-aminoindazol-1-yl)-3-cyano-5,7-dimethylpyrrolo[1,2-b]pyridazine-6-carboxylate?
The IUPAC name of ethyl 4-(6-aminoindazol-1-yl)-3-cyano-5,7-dimethylpyrrolo[1,2-b]pyridazine-6-carboxylate (CID 20791624) is ethyl 4-(6-aminoindazol-1-yl)-3-cyano-5,7-dimethylpyrrolo[1,2-b]pyridazine-6-carboxylate.
What is the SMILES notation for ethyl 4-(6-aminoindazol-1-yl)-3-cyano-5,7-dimethylpyrrolo[1,2-b]pyridazine-6-carboxylate?
The canonical SMILES for ethyl 4-(6-aminoindazol-1-yl)-3-cyano-5,7-dimethylpyrrolo[1,2-b]pyridazine-6-carboxylate is CCOC(=O)c1c(C)c2c(-n3ncc4ccc(N)cc43)c(C#N)cnn2c1C.
What is the InChIKey of ethyl 4-(6-aminoindazol-1-yl)-3-cyano-5,7-dimethylpyrrolo[1,2-b]pyridazine-6-carboxylate?
The InChIKey is ILZRJSQVNFFNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O2/c1-4-28-20(27)17-11(2)18-19(14(8-21)10-23-25(18)12(17)3)26-16-7-15(22)6-5-13(16)9-24-26/h5-7,9-10H,4,22H2,1-3H3.
What are the key properties of ethyl 4-(6-aminoindazol-1-yl)-3-cyano-5,7-dimethylpyrrolo[1,2-b]pyridazine-6-carboxylate?
ethyl 4-(6-aminoindazol-1-yl)-3-cyano-5,7-dimethylpyrrolo[1,2-b]pyridazine-6-carboxylate has a molecular weight of 374.40 g/mol, XLogP of 2.92, 3 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)-3-cyano-5,7-dimethylpyrrolo[1,2-b]pyridazine-6-carboxylate is sourced from PubChem (CID 20791624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).