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

C24H20N4O3 — CID 21025113

IUPACethyl 3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate
SMILESCCOC(=O)c1cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c2c1C
InChIInChI=1S/C24H20N4O3/c1-3-30-24(29)21-15-28-23(16(21)2)22(17(13-25)14-26-28)27-18-9-11-20(12-10-18)31-19-7-5-4-6-8-19/h4-12,14-15,27H,3H2,1-2H3
InChIKeyIZSBINCACOJSPI-UHFFFAOYSA-N
MW412.45 g/mol
LogP5.23
Rot. Bonds6

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

ethyl 3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate (PubChem CID 21025113) has the molecular formula C24H20N4O3 and a molecular weight of 412.45 g/mol. Its IUPAC name is ethyl 3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate
PubChem CID21025113
Molecular FormulaC24H20N4O3
Molecular Weight412.45 g/mol
Exact Mass412.15
IUPAC Nameethyl 3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate
SMILESCCOC(=O)c1cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c2c1C
InChIInChI=1S/C24H20N4O3/c1-3-30-24(29)21-15-28-23(16(21)2)22(17(13-25)14-26-28)27-18-9-11-20(12-10-18)31-19-7-5-4-6-8-19/h4-12,14-15,27H,3H2,1-2H3
InChIKeyIZSBINCACOJSPI-UHFFFAOYSA-N
XLogP5.23
TPSA88.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.45
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate?
The IUPAC name of ethyl 3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate (CID 21025113) is ethyl 3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate.
What is the SMILES notation for ethyl 3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate?
The canonical SMILES for ethyl 3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate is CCOC(=O)c1cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c2c1C.
What is the InChIKey of ethyl 3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate?
The InChIKey is IZSBINCACOJSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O3/c1-3-30-24(29)21-15-28-23(16(21)2)22(17(13-25)14-26-28)27-18-9-11-20(12-10-18)31-19-7-5-4-6-8-19/h4-12,14-15,27H,3H2,1-2H3.
What are the key properties of ethyl 3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate?
ethyl 3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate has a molecular weight of 412.45 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate is sourced from PubChem (CID 21025113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).