ethyl 4-(4-benzoylanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate

C25H20N4O3 — CID 20791617

IUPACethyl 4-(4-benzoylanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate
SMILESCCOC(=O)c1cn2ncc(C#N)c(Nc3ccc(C(=O)c4ccccc4)cc3)c2c1C
InChIInChI=1S/C25H20N4O3/c1-3-32-25(31)21-15-29-23(16(21)2)22(19(13-26)14-27-29)28-20-11-9-18(10-12-20)24(30)17-7-5-4-6-8-17/h4-12,14-15,28H,3H2,1-2H3
InChIKeyVBVIIGBYHUDSMC-UHFFFAOYSA-N
MW424.46 g/mol
LogP4.67
Rot. Bonds6

About ethyl 4-(4-benzoylanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate

ethyl 4-(4-benzoylanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate (PubChem CID 20791617) has the molecular formula C25H20N4O3 and a molecular weight of 424.46 g/mol. Its IUPAC name is ethyl 4-(4-benzoylanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-benzoylanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate
PubChem CID20791617
Molecular FormulaC25H20N4O3
Molecular Weight424.46 g/mol
Exact Mass424.15
IUPAC Nameethyl 4-(4-benzoylanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate
SMILESCCOC(=O)c1cn2ncc(C#N)c(Nc3ccc(C(=O)c4ccccc4)cc3)c2c1C
InChIInChI=1S/C25H20N4O3/c1-3-32-25(31)21-15-29-23(16(21)2)22(19(13-26)14-27-29)28-20-11-9-18(10-12-20)24(30)17-7-5-4-6-8-17/h4-12,14-15,28H,3H2,1-2H3
InChIKeyVBVIIGBYHUDSMC-UHFFFAOYSA-N
XLogP4.67
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-(4-benzoylanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate with MolForge

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Related Compounds

ethyl 3-cyano-4-(4-(2-methoxyphenoxy)phenylamino)-5-methylH-pyrrolo[1,2-b]pyridazine-6-carboxylate
CID 20791586
ethyl 3-cyano-5-((2-methoxyethoxy)methyl)-4-(4-phenoxyphenylamino)H-pyrrolo[1,2-b]pyridazine-6-carboxylate
CID 20791598
ethyl 3-cyano-5-(ethoxymethyl)-4-(4-phenoxyphenylamino)H-pyrrolo[1,2-b]pyridazine-6-carboxylate
CID 20791599
3-Cyano-5-hydroxymethyl-4-(4-phenoxy-phenylamino)-pyrrolo[1,2-b]pyridazine-6-carboxylic Acid Ethyl Ester
CID 20791601
ethyl 3-cyano-5-(methoxymethyl)-4-(4-phenoxyphenylamino)H-pyrrolo[1,2-b]pyridazine-6-carboxylate
CID 20791602
Ethyl 4-[4-(4-chlorophenoxy)anilino]-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate
CID 20791615
ethyl 4-(4-benzylphenylamino)-3-cyano-5-methylH-pyrrolo[1,2-b]pyridazine-6-carboxylate
CID 20791619
3-Cyano-5-methyl-4-(4-phenoxy-phenylamino)pyrrolo[1,2-b]pyridazine-6-carboxylic acid ethyl ester
CID 21025113
3-Cyano-5-methyl-4-(4-phenoxy-phenylamino)-pyrrolo[1,2-b]pyridazine-6-carboxylic acid
CID 22179466
3-cyano-N,5-dimethyl-4-(4-phenoxyphenylamino)H-pyrrolo[1,2-b]pyridazine-6-carboxamide
CID 22179713
(R)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-((4-(methoxymethyl)phenyl) amino)nicotinamide
CID 138704091
ethyl 4-({[1-phenyl-3-(4-pyridinyl)-1H-pyrazol-4-yl]carbonyl}amino)benzoate
CID 1287871

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-benzoylanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate?
The IUPAC name of ethyl 4-(4-benzoylanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate (CID 20791617) is ethyl 4-(4-benzoylanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate.
What is the SMILES notation for ethyl 4-(4-benzoylanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate?
The canonical SMILES for ethyl 4-(4-benzoylanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate is CCOC(=O)c1cn2ncc(C#N)c(Nc3ccc(C(=O)c4ccccc4)cc3)c2c1C.
What is the InChIKey of ethyl 4-(4-benzoylanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate?
The InChIKey is VBVIIGBYHUDSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O3/c1-3-32-25(31)21-15-29-23(16(21)2)22(19(13-26)14-27-29)28-20-11-9-18(10-12-20)24(30)17-7-5-4-6-8-17/h4-12,14-15,28H,3H2,1-2H3.
What are the key properties of ethyl 4-(4-benzoylanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate?
ethyl 4-(4-benzoylanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate has a molecular weight of 424.46 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-benzoylanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate is sourced from PubChem (CID 20791617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).