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

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Related Compounds

3-acetamido-N-(3-cyano-5-methyl-4-(4-phenoxyphenylamino)H-pyrrolo[1,2-b]pyridazin-6-yl)benzamide
CID 20791535
ethyl 3-cyano-4-(4-(2-methoxyphenoxy)phenylamino)-5-methylH-pyrrolo[1,2-b]pyridazine-6-carboxylate
CID 20791586
ethyl 3-cyano-5-((2-methoxyethoxy)methyl)-4-(4-phenoxyphenylamino)H-pyrrolo[1,2-b]pyridazine-6-carboxylate
CID 20791598
ethyl 3-cyano-5-(ethoxymethyl)-4-(4-phenoxyphenylamino)H-pyrrolo[1,2-b]pyridazine-6-carboxylate
CID 20791599
3-Cyano-5-hydroxymethyl-4-(4-phenoxy-phenylamino)-pyrrolo[1,2-b]pyridazine-6-carboxylic Acid Ethyl Ester
CID 20791601
ethyl 3-cyano-5-(methoxymethyl)-4-(4-phenoxyphenylamino)H-pyrrolo[1,2-b]pyridazine-6-carboxylate
CID 20791602
Ethyl 4-[4-(4-chlorophenoxy)anilino]-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate
CID 20791615
ethyl 4-(4-benzylphenylamino)-3-cyano-5-methylH-pyrrolo[1,2-b]pyridazine-6-carboxylate
CID 20791619
methyl N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamate
CID 20791639
3-Cyano-5-methyl-4-(4-phenoxy-phenylamino)pyrrolo[1,2-b]pyridazine-6-carboxylic acid ethyl ester
CID 21025113
N-(3-cyano-5-methyl-4-(4-phenoxyphenylamino)H-pyrrolo[1,2-b]pyridazin-6-yl)benzamide
CID 22179588
3-cyano-N,5-dimethyl-4-(4-phenoxyphenylamino)H-pyrrolo[1,2-b]pyridazine-6-carboxamide
CID 22179713

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).