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

C25H22N4O2 — CID 20791619

IUPACethyl 4-(4-benzylanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate
SMILESCCOC(=O)c1cn2ncc(C#N)c(Nc3ccc(Cc4ccccc4)cc3)c2c1C
InChIInChI=1S/C25H22N4O2/c1-3-31-25(30)22-16-29-24(17(22)2)23(20(14-26)15-27-29)28-21-11-9-19(10-12-21)13-18-7-5-4-6-8-18/h4-12,15-16,28H,3,13H2,1-2H3
InChIKeyULQSMFYTTHJVOB-UHFFFAOYSA-N
MW410.48 g/mol
LogP5.03
Rot. Bonds6

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

ethyl 4-(4-benzylanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate (PubChem CID 20791619) has the molecular formula C25H22N4O2 and a molecular weight of 410.48 g/mol. Its IUPAC name is ethyl 4-(4-benzylanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-benzylanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate
PubChem CID20791619
Molecular FormulaC25H22N4O2
Molecular Weight410.48 g/mol
Exact Mass410.17
IUPAC Nameethyl 4-(4-benzylanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate
SMILESCCOC(=O)c1cn2ncc(C#N)c(Nc3ccc(Cc4ccccc4)cc3)c2c1C
InChIInChI=1S/C25H22N4O2/c1-3-31-25(30)22-16-29-24(17(22)2)23(20(14-26)15-27-29)28-21-11-9-19(10-12-21)13-18-7-5-4-6-8-18/h4-12,15-16,28H,3,13H2,1-2H3
InChIKeyULQSMFYTTHJVOB-UHFFFAOYSA-N
XLogP5.03
TPSA79.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.48
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-(4-benzylanilino)-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
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
4-[[Cyclohexylcarbamoyl-(1,3-dimethyl-1H-pyrazol-4-yl)-methyl]-(pyrazine-2-carbonyl)-amino]-benzoic acid ethyl ester
CID 3185082

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-benzylanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate?
The IUPAC name of ethyl 4-(4-benzylanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate (CID 20791619) is ethyl 4-(4-benzylanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate.
What is the SMILES notation for ethyl 4-(4-benzylanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate?
The canonical SMILES for ethyl 4-(4-benzylanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate is CCOC(=O)c1cn2ncc(C#N)c(Nc3ccc(Cc4ccccc4)cc3)c2c1C.
What is the InChIKey of ethyl 4-(4-benzylanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate?
The InChIKey is ULQSMFYTTHJVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O2/c1-3-31-25(30)22-16-29-24(17(22)2)23(20(14-26)15-27-29)28-21-11-9-19(10-12-21)13-18-7-5-4-6-8-18/h4-12,15-16,28H,3,13H2,1-2H3.
What are the key properties of ethyl 4-(4-benzylanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate?
ethyl 4-(4-benzylanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate has a molecular weight of 410.48 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-benzylanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate is sourced from PubChem (CID 20791619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).