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

C24H20N4O4 — CID 20791601

IUPACethyl 3-cyano-5-(hydroxymethyl)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate
SMILESCCOC(=O)c1cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c2c1CO
InChIInChI=1S/C24H20N4O4/c1-2-31-24(30)20-14-28-23(21(20)15-29)22(16(12-25)13-26-28)27-17-8-10-19(11-9-17)32-18-6-4-3-5-7-18/h3-11,13-14,27,29H,2,15H2,1H3
InChIKeyFKCSXCBPLSXAJD-UHFFFAOYSA-N
MW428.45 g/mol
LogP4.41
Rot. Bonds7

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

ethyl 3-cyano-5-(hydroxymethyl)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate (PubChem CID 20791601) has the molecular formula C24H20N4O4 and a molecular weight of 428.45 g/mol. Its IUPAC name is ethyl 3-cyano-5-(hydroxymethyl)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-cyano-5-(hydroxymethyl)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate
PubChem CID20791601
Molecular FormulaC24H20N4O4
Molecular Weight428.45 g/mol
Exact Mass428.15
IUPAC Nameethyl 3-cyano-5-(hydroxymethyl)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate
SMILESCCOC(=O)c1cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c2c1CO
InChIInChI=1S/C24H20N4O4/c1-2-31-24(30)20-14-28-23(21(20)15-29)22(16(12-25)13-26-28)27-17-8-10-19(11-9-17)32-18-6-4-3-5-7-18/h3-11,13-14,27,29H,2,15H2,1H3
InChIKeyFKCSXCBPLSXAJD-UHFFFAOYSA-N
XLogP4.41
TPSA108.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-5-(hydroxymethyl)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate?
The IUPAC name of ethyl 3-cyano-5-(hydroxymethyl)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate (CID 20791601) is ethyl 3-cyano-5-(hydroxymethyl)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate.
What is the SMILES notation for ethyl 3-cyano-5-(hydroxymethyl)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate?
The canonical SMILES for ethyl 3-cyano-5-(hydroxymethyl)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate is CCOC(=O)c1cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c2c1CO.
What is the InChIKey of ethyl 3-cyano-5-(hydroxymethyl)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate?
The InChIKey is FKCSXCBPLSXAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O4/c1-2-31-24(30)20-14-28-23(21(20)15-29)22(16(12-25)13-26-28)27-17-8-10-19(11-9-17)32-18-6-4-3-5-7-18/h3-11,13-14,27,29H,2,15H2,1H3.
What are the key properties of ethyl 3-cyano-5-(hydroxymethyl)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate?
ethyl 3-cyano-5-(hydroxymethyl)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate has a molecular weight of 428.45 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-5-(hydroxymethyl)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate is sourced from PubChem (CID 20791601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).