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

C24H20N4O2 — CID 20791608

IUPACethyl 3-cyano-5-methyl-4-(4-phenylanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate
SMILESCCOC(=O)c1cn2ncc(C#N)c(Nc3ccc(-c4ccccc4)cc3)c2c1C
InChIInChI=1S/C24H20N4O2/c1-3-30-24(29)21-15-28-23(16(21)2)22(19(13-25)14-26-28)27-20-11-9-18(10-12-20)17-7-5-4-6-8-17/h4-12,14-15,27H,3H2,1-2H3
InChIKeyLGEOOCUQMNDVAD-UHFFFAOYSA-N
MW396.45 g/mol
LogP5.10
Rot. Bonds5

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

ethyl 3-cyano-5-methyl-4-(4-phenylanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate (PubChem CID 20791608) has the molecular formula C24H20N4O2 and a molecular weight of 396.45 g/mol. Its IUPAC name is ethyl 3-cyano-5-methyl-4-(4-phenylanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-cyano-5-methyl-4-(4-phenylanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate
PubChem CID20791608
Molecular FormulaC24H20N4O2
Molecular Weight396.45 g/mol
Exact Mass396.16
IUPAC Nameethyl 3-cyano-5-methyl-4-(4-phenylanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate
SMILESCCOC(=O)c1cn2ncc(C#N)c(Nc3ccc(-c4ccccc4)cc3)c2c1C
InChIInChI=1S/C24H20N4O2/c1-3-30-24(29)21-15-28-23(16(21)2)22(19(13-25)14-26-28)27-20-11-9-18(10-12-20)17-7-5-4-6-8-17/h4-12,14-15,27H,3H2,1-2H3
InChIKeyLGEOOCUQMNDVAD-UHFFFAOYSA-N
XLogP5.10
TPSA79.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.45
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-5-methyl-4-(4-phenylanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate?
The IUPAC name of ethyl 3-cyano-5-methyl-4-(4-phenylanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate (CID 20791608) is ethyl 3-cyano-5-methyl-4-(4-phenylanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate.
What is the SMILES notation for ethyl 3-cyano-5-methyl-4-(4-phenylanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate?
The canonical SMILES for ethyl 3-cyano-5-methyl-4-(4-phenylanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate is CCOC(=O)c1cn2ncc(C#N)c(Nc3ccc(-c4ccccc4)cc3)c2c1C.
What is the InChIKey of ethyl 3-cyano-5-methyl-4-(4-phenylanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate?
The InChIKey is LGEOOCUQMNDVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O2/c1-3-30-24(29)21-15-28-23(16(21)2)22(19(13-25)14-26-28)27-20-11-9-18(10-12-20)17-7-5-4-6-8-17/h4-12,14-15,27H,3H2,1-2H3.
What are the key properties of ethyl 3-cyano-5-methyl-4-(4-phenylanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate?
ethyl 3-cyano-5-methyl-4-(4-phenylanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate has a molecular weight of 396.45 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-5-methyl-4-(4-phenylanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate is sourced from PubChem (CID 20791608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).