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

C24H19N3O4 — CID 20791606

IUPACethyl 3-cyano-5-methyl-4-(4-phenoxyphenoxy)pyrrolo[1,2-b]pyridazine-6-carboxylate
SMILESCCOC(=O)c1cn2ncc(C#N)c(Oc3ccc(Oc4ccccc4)cc3)c2c1C
InChIInChI=1S/C24H19N3O4/c1-3-29-24(28)21-15-27-22(16(21)2)23(17(13-25)14-26-27)31-20-11-9-19(10-12-20)30-18-7-5-4-6-8-18/h4-12,14-15H,3H2,1-2H3
InChIKeyVEPVBTZAOBNEHW-UHFFFAOYSA-N
MW413.43 g/mol
LogP5.28
Rot. Bonds6

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

ethyl 3-cyano-5-methyl-4-(4-phenoxyphenoxy)pyrrolo[1,2-b]pyridazine-6-carboxylate (PubChem CID 20791606) has the molecular formula C24H19N3O4 and a molecular weight of 413.43 g/mol. Its IUPAC name is ethyl 3-cyano-5-methyl-4-(4-phenoxyphenoxy)pyrrolo[1,2-b]pyridazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-cyano-5-methyl-4-(4-phenoxyphenoxy)pyrrolo[1,2-b]pyridazine-6-carboxylate
PubChem CID20791606
Molecular FormulaC24H19N3O4
Molecular Weight413.43 g/mol
Exact Mass413.14
IUPAC Nameethyl 3-cyano-5-methyl-4-(4-phenoxyphenoxy)pyrrolo[1,2-b]pyridazine-6-carboxylate
SMILESCCOC(=O)c1cn2ncc(C#N)c(Oc3ccc(Oc4ccccc4)cc3)c2c1C
InChIInChI=1S/C24H19N3O4/c1-3-29-24(28)21-15-27-22(16(21)2)23(17(13-25)14-26-27)31-20-11-9-19(10-12-20)30-18-7-5-4-6-8-18/h4-12,14-15H,3H2,1-2H3
InChIKeyVEPVBTZAOBNEHW-UHFFFAOYSA-N
XLogP5.28
TPSA85.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.43
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-(1-phenyl-1H-pyrazol-4-yl)pyridin-3-yl 4-ethoxybenzoate
CID 166429598
Ethyl 3-cyano-5-methyl-4-[(4-phenoxyphenyl)methylamino]pyrrolo[1,2-b]pyridazine-6-carboxylate
CID 20791607
(7-Cyano-2,3-diphenylindolizin-1-yl) 4-methoxybenzoate
CID 57396482
[5-(1-Phenylpyrazol-4-yl)-3-pyridinyl] 4-ethoxybenzoate
CID 166429599
Ethyl 3-cyano-4-[2-fluoro-4-[(2-phenylacetyl)carbamoylamino]phenoxy]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate
CID 58799001
Ethyl 3-cyano-4-(2-fluoro-4-nitrophenoxy)-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate
CID 58799028
Ethyl 3-cyano-4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate
CID 58799030
Ethyl 3-cyano-4-[2-fluoro-4-(phenylmethoxycarbonylamino)phenoxy]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate
CID 58799043
Ethyl 4-(4-amino-2-fluorophenoxy)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate
CID 58799047
Ethyl 3-cyano-4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate
CID 58799056
Ethyl 3-cyano-4-(2-fluoro-4-phenylmethoxycarbonylphenoxy)-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate
CID 69239355
Ethyl 5-[(2-fluorophenyl)methoxy]-2-methylpyrazolo[1,5-a]pyridine-3-carboxylate
CID 170343930

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-5-methyl-4-(4-phenoxyphenoxy)pyrrolo[1,2-b]pyridazine-6-carboxylate?
The IUPAC name of ethyl 3-cyano-5-methyl-4-(4-phenoxyphenoxy)pyrrolo[1,2-b]pyridazine-6-carboxylate (CID 20791606) is ethyl 3-cyano-5-methyl-4-(4-phenoxyphenoxy)pyrrolo[1,2-b]pyridazine-6-carboxylate.
What is the SMILES notation for ethyl 3-cyano-5-methyl-4-(4-phenoxyphenoxy)pyrrolo[1,2-b]pyridazine-6-carboxylate?
The canonical SMILES for ethyl 3-cyano-5-methyl-4-(4-phenoxyphenoxy)pyrrolo[1,2-b]pyridazine-6-carboxylate is CCOC(=O)c1cn2ncc(C#N)c(Oc3ccc(Oc4ccccc4)cc3)c2c1C.
What is the InChIKey of ethyl 3-cyano-5-methyl-4-(4-phenoxyphenoxy)pyrrolo[1,2-b]pyridazine-6-carboxylate?
The InChIKey is VEPVBTZAOBNEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O4/c1-3-29-24(28)21-15-27-22(16(21)2)23(17(13-25)14-26-27)31-20-11-9-19(10-12-20)30-18-7-5-4-6-8-18/h4-12,14-15H,3H2,1-2H3.
What are the key properties of ethyl 3-cyano-5-methyl-4-(4-phenoxyphenoxy)pyrrolo[1,2-b]pyridazine-6-carboxylate?
ethyl 3-cyano-5-methyl-4-(4-phenoxyphenoxy)pyrrolo[1,2-b]pyridazine-6-carboxylate has a molecular weight of 413.43 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-5-methyl-4-(4-phenoxyphenoxy)pyrrolo[1,2-b]pyridazine-6-carboxylate is sourced from PubChem (CID 20791606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).