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

C28H28N4O4 — CID 70824678

IUPACethyl 4-(4-benzylanilino)-3-cyano-5-(2-methoxyethoxymethyl)pyrrolo[1,2-b]pyridazine-6-carboxylate
SMILESCCOC(=O)c1cn2ncc(C#N)c(Nc3ccc(Cc4ccccc4)cc3)c2c1COCCOC
InChIInChI=1S/C28H28N4O4/c1-3-36-28(33)24-18-32-27(25(24)19-35-14-13-34-2)26(22(16-29)17-30-32)31-23-11-9-21(10-12-23)15-20-7-5-4-6-8-20/h4-12,17-18,31H,3,13-15,19H2,1-2H3
InChIKeyKNBHHFSXPYDVDN-UHFFFAOYSA-N
MW484.56 g/mol
LogP4.88
Rot. Bonds11

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

ethyl 4-(4-benzylanilino)-3-cyano-5-(2-methoxyethoxymethyl)pyrrolo[1,2-b]pyridazine-6-carboxylate (PubChem CID 70824678) has the molecular formula C28H28N4O4 and a molecular weight of 484.56 g/mol. Its IUPAC name is ethyl 4-(4-benzylanilino)-3-cyano-5-(2-methoxyethoxymethyl)pyrrolo[1,2-b]pyridazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-benzylanilino)-3-cyano-5-(2-methoxyethoxymethyl)pyrrolo[1,2-b]pyridazine-6-carboxylate
PubChem CID70824678
Molecular FormulaC28H28N4O4
Molecular Weight484.56 g/mol
Exact Mass484.21
IUPAC Nameethyl 4-(4-benzylanilino)-3-cyano-5-(2-methoxyethoxymethyl)pyrrolo[1,2-b]pyridazine-6-carboxylate
SMILESCCOC(=O)c1cn2ncc(C#N)c(Nc3ccc(Cc4ccccc4)cc3)c2c1COCCOC
InChIInChI=1S/C28H28N4O4/c1-3-36-28(33)24-18-32-27(25(24)19-35-14-13-34-2)26(22(16-29)17-30-32)31-23-11-9-21(10-12-23)15-20-7-5-4-6-8-20/h4-12,17-18,31H,3,13-15,19H2,1-2H3
InChIKeyKNBHHFSXPYDVDN-UHFFFAOYSA-N
XLogP4.88
TPSA97.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

3-cyano-5-(methoxymethyl)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylic acid
CID 22179569
ethyl 3-cyano-4-[4-[cyano(phenyl)methyl]anilino]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate
CID 21025107
2-ethoxyethyl N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamate
CID 20791491
ethyl 3-cyano-5-methyl-4-[4-phenoxy-3-[(2,2,2-trifluoroacetyl)oxymethyl]anilino]pyrrolo[1,2-b]pyridazine-6-carboxylate
CID 21025110
ethyl 4-[[6-(4-bromophenoxy)-3-pyridinyl]amino]-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate
CID 20791623
copper;3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylic acid;methane;2-(2-methoxyethoxy)ethanol;5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-3-carbonitrile;oxocopper
CID 159248692
ethyl 3-cyano-5-methyl-4-(2-methyl-4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate
CID 21025109
5-amino-3-cyano-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylic acid
CID 22179432
[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamic acid
CID 22179455
3-cyano-N,N,5-trimethyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxamide
CID 22179471
4-(4-tert-butylanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid
CID 22179651
3-cyano-N-(6-hydroxyhexyl)-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxamide
CID 22179707

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-benzylanilino)-3-cyano-5-(2-methoxyethoxymethyl)pyrrolo[1,2-b]pyridazine-6-carboxylate?
The IUPAC name of ethyl 4-(4-benzylanilino)-3-cyano-5-(2-methoxyethoxymethyl)pyrrolo[1,2-b]pyridazine-6-carboxylate (CID 70824678) is ethyl 4-(4-benzylanilino)-3-cyano-5-(2-methoxyethoxymethyl)pyrrolo[1,2-b]pyridazine-6-carboxylate.
What is the SMILES notation for ethyl 4-(4-benzylanilino)-3-cyano-5-(2-methoxyethoxymethyl)pyrrolo[1,2-b]pyridazine-6-carboxylate?
The canonical SMILES for ethyl 4-(4-benzylanilino)-3-cyano-5-(2-methoxyethoxymethyl)pyrrolo[1,2-b]pyridazine-6-carboxylate is CCOC(=O)c1cn2ncc(C#N)c(Nc3ccc(Cc4ccccc4)cc3)c2c1COCCOC.
What is the InChIKey of ethyl 4-(4-benzylanilino)-3-cyano-5-(2-methoxyethoxymethyl)pyrrolo[1,2-b]pyridazine-6-carboxylate?
The InChIKey is KNBHHFSXPYDVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O4/c1-3-36-28(33)24-18-32-27(25(24)19-35-14-13-34-2)26(22(16-29)17-30-32)31-23-11-9-21(10-12-23)15-20-7-5-4-6-8-20/h4-12,17-18,31H,3,13-15,19H2,1-2H3.
What are the key properties of ethyl 4-(4-benzylanilino)-3-cyano-5-(2-methoxyethoxymethyl)pyrrolo[1,2-b]pyridazine-6-carboxylate?
ethyl 4-(4-benzylanilino)-3-cyano-5-(2-methoxyethoxymethyl)pyrrolo[1,2-b]pyridazine-6-carboxylate has a molecular weight of 484.56 g/mol, XLogP of 4.88, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-benzylanilino)-3-cyano-5-(2-methoxyethoxymethyl)pyrrolo[1,2-b]pyridazine-6-carboxylate is sourced from PubChem (CID 70824678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).