ethyl 4-anilino-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate

C18H16N4O2 — CID 20791626

IUPACethyl 4-anilino-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate
SMILESCCOC(=O)c1cn2ncc(C#N)c(Nc3ccccc3)c2c1C
InChIInChI=1S/C18H16N4O2/c1-3-24-18(23)15-11-22-17(12(15)2)16(13(9-19)10-20-22)21-14-7-5-4-6-8-14/h4-8,10-11,21H,3H2,1-2H3
InChIKeyIGGQTPDRIKCHRX-UHFFFAOYSA-N
MW320.35 g/mol
LogP3.43
Rot. Bonds4

About ethyl 4-anilino-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate

ethyl 4-anilino-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate (PubChem CID 20791626) has the molecular formula C18H16N4O2 and a molecular weight of 320.35 g/mol. Its IUPAC name is ethyl 4-anilino-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-anilino-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate
PubChem CID20791626
Molecular FormulaC18H16N4O2
Molecular Weight320.35 g/mol
Exact Mass320.13
IUPAC Nameethyl 4-anilino-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate
SMILESCCOC(=O)c1cn2ncc(C#N)c(Nc3ccccc3)c2c1C
InChIInChI=1S/C18H16N4O2/c1-3-24-18(23)15-11-22-17(12(15)2)16(13(9-19)10-20-22)21-14-7-5-4-6-8-14/h4-8,10-11,21H,3H2,1-2H3
InChIKeyIGGQTPDRIKCHRX-UHFFFAOYSA-N
XLogP3.43
TPSA79.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-anilino-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-anilino-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate?
The IUPAC name of ethyl 4-anilino-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate (CID 20791626) is ethyl 4-anilino-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate.
What is the SMILES notation for ethyl 4-anilino-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate?
The canonical SMILES for ethyl 4-anilino-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate is CCOC(=O)c1cn2ncc(C#N)c(Nc3ccccc3)c2c1C.
What is the InChIKey of ethyl 4-anilino-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate?
The InChIKey is IGGQTPDRIKCHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2/c1-3-24-18(23)15-11-22-17(12(15)2)16(13(9-19)10-20-22)21-14-7-5-4-6-8-14/h4-8,10-11,21H,3H2,1-2H3.
What are the key properties of ethyl 4-anilino-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate?
ethyl 4-anilino-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate has a molecular weight of 320.35 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-anilino-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate is sourced from PubChem (CID 20791626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).