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

C21H15N5O3 — CID 22179432

IUPAC5-amino-3-cyano-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylic acid
SMILESN#Cc1cnn2cc(C(=O)O)c(N)c2c1Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C21H15N5O3/c22-10-13-11-24-26-12-17(21(27)28)18(23)20(26)19(13)25-14-6-8-16(9-7-14)29-15-4-2-1-3-5-15/h1-9,11-12,25H,23H2,(H,27,28)
InChIKeyYAJBNHNZIQMVQV-UHFFFAOYSA-N
MW385.38 g/mol
LogP4.02
Rot. Bonds5

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

5-amino-3-cyano-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylic acid (PubChem CID 22179432) has the molecular formula C21H15N5O3 and a molecular weight of 385.38 g/mol. Its IUPAC name is 5-amino-3-cyano-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylic acid.

Molecular Properties

Compound Name5-amino-3-cyano-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylic acid
PubChem CID22179432
Molecular FormulaC21H15N5O3
Molecular Weight385.38 g/mol
Exact Mass385.12
IUPAC Name5-amino-3-cyano-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylic acid
SMILESN#Cc1cnn2cc(C(=O)O)c(N)c2c1Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C21H15N5O3/c22-10-13-11-24-26-12-17(21(27)28)18(23)20(26)19(13)25-14-6-8-16(9-7-14)29-15-4-2-1-3-5-15/h1-9,11-12,25H,23H2,(H,27,28)
InChIKeyYAJBNHNZIQMVQV-UHFFFAOYSA-N
XLogP4.02
TPSA125.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-amino-3-cyano-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 5-amino-3-cyano-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylic acid?
The IUPAC name of 5-amino-3-cyano-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylic acid (CID 22179432) is 5-amino-3-cyano-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylic acid.
What is the SMILES notation for 5-amino-3-cyano-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylic acid?
The canonical SMILES for 5-amino-3-cyano-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylic acid is N#Cc1cnn2cc(C(=O)O)c(N)c2c1Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 5-amino-3-cyano-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylic acid?
The InChIKey is YAJBNHNZIQMVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5O3/c22-10-13-11-24-26-12-17(21(27)28)18(23)20(26)19(13)25-14-6-8-16(9-7-14)29-15-4-2-1-3-5-15/h1-9,11-12,25H,23H2,(H,27,28).
What are the key properties of 5-amino-3-cyano-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylic acid?
5-amino-3-cyano-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylic acid has a molecular weight of 385.38 g/mol, XLogP of 4.02, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-cyano-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylic acid is sourced from PubChem (CID 22179432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).