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

C25H22N4O4 — CID 20791602

IUPACethyl 3-cyano-5-(methoxymethyl)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate
SMILESCCOC(=O)c1cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c2c1COC
InChIInChI=1S/C25H22N4O4/c1-3-32-25(30)21-15-29-24(22(21)16-31-2)23(17(13-26)14-27-29)28-18-9-11-20(12-10-18)33-19-7-5-4-6-8-19/h4-12,14-15,28H,3,16H2,1-2H3
InChIKeyPSRNVRTVFHTZSO-UHFFFAOYSA-N
MW442.48 g/mol
LogP5.06
Rot. Bonds8

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

ethyl 3-cyano-5-(methoxymethyl)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate (PubChem CID 20791602) has the molecular formula C25H22N4O4 and a molecular weight of 442.48 g/mol. Its IUPAC name is ethyl 3-cyano-5-(methoxymethyl)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-cyano-5-(methoxymethyl)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate
PubChem CID20791602
Molecular FormulaC25H22N4O4
Molecular Weight442.48 g/mol
Exact Mass442.16
IUPAC Nameethyl 3-cyano-5-(methoxymethyl)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate
SMILESCCOC(=O)c1cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c2c1COC
InChIInChI=1S/C25H22N4O4/c1-3-32-25(30)21-15-29-24(22(21)16-31-2)23(17(13-26)14-27-29)28-18-9-11-20(12-10-18)33-19-7-5-4-6-8-19/h4-12,14-15,28H,3,16H2,1-2H3
InChIKeyPSRNVRTVFHTZSO-UHFFFAOYSA-N
XLogP5.06
TPSA97.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.48
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-5-(methoxymethyl)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate?
The IUPAC name of ethyl 3-cyano-5-(methoxymethyl)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate (CID 20791602) is ethyl 3-cyano-5-(methoxymethyl)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate.
What is the SMILES notation for ethyl 3-cyano-5-(methoxymethyl)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate?
The canonical SMILES for ethyl 3-cyano-5-(methoxymethyl)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate is CCOC(=O)c1cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c2c1COC.
What is the InChIKey of ethyl 3-cyano-5-(methoxymethyl)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate?
The InChIKey is PSRNVRTVFHTZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O4/c1-3-32-25(30)21-15-29-24(22(21)16-31-2)23(17(13-26)14-27-29)28-18-9-11-20(12-10-18)33-19-7-5-4-6-8-19/h4-12,14-15,28H,3,16H2,1-2H3.
What are the key properties of ethyl 3-cyano-5-(methoxymethyl)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate?
ethyl 3-cyano-5-(methoxymethyl)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate has a molecular weight of 442.48 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-5-(methoxymethyl)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate is sourced from PubChem (CID 20791602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).