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

C22H16N4O3 — CID 22179466

IUPAC3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylic acid
SMILESCc1c(C(=O)O)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12
InChIInChI=1S/C22H16N4O3/c1-14-19(22(27)28)13-26-21(14)20(15(11-23)12-24-26)25-16-7-9-18(10-8-16)29-17-5-3-2-4-6-17/h2-10,12-13,25H,1H3,(H,27,28)
InChIKeyMERJRJVTZSPHJX-UHFFFAOYSA-N
MW384.40 g/mol
LogP4.75
Rot. Bonds5

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

3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylic acid (PubChem CID 22179466) has the molecular formula C22H16N4O3 and a molecular weight of 384.40 g/mol. Its IUPAC name is 3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylic acid.

Molecular Properties

Compound Name3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylic acid
PubChem CID22179466
Molecular FormulaC22H16N4O3
Molecular Weight384.40 g/mol
Exact Mass384.12
IUPAC Name3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylic acid
SMILESCc1c(C(=O)O)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12
InChIInChI=1S/C22H16N4O3/c1-14-19(22(27)28)13-26-21(14)20(15(11-23)12-24-26)25-16-7-9-18(10-8-16)29-17-5-3-2-4-6-17/h2-10,12-13,25H,1H3,(H,27,28)
InChIKeyMERJRJVTZSPHJX-UHFFFAOYSA-N
XLogP4.75
TPSA99.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylic acid 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 3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylic acid?
The IUPAC name of 3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylic acid (CID 22179466) is 3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylic acid.
What is the SMILES notation for 3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylic acid?
The canonical SMILES for 3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylic acid is Cc1c(C(=O)O)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12.
What is the InChIKey of 3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylic acid?
The InChIKey is MERJRJVTZSPHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O3/c1-14-19(22(27)28)13-26-21(14)20(15(11-23)12-24-26)25-16-7-9-18(10-8-16)29-17-5-3-2-4-6-17/h2-10,12-13,25H,1H3,(H,27,28).
What are the key properties of 3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylic acid?
3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylic acid has a molecular weight of 384.40 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylic acid is sourced from PubChem (CID 22179466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).