3-cyano-4-[4-(3-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid

C23H18N4O4 — CID 22179695

IUPAC3-cyano-4-[4-(3-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid
SMILESCOc1cccc(Oc2ccc(Nc3c(C#N)cnn4cc(C(=O)O)c(C)c34)cc2)c1
InChIInChI=1S/C23H18N4O4/c1-14-20(23(28)29)13-27-22(14)21(15(11-24)12-25-27)26-16-6-8-17(9-7-16)31-19-5-3-4-18(10-19)30-2/h3-10,12-13,26H,1-2H3,(H,28,29)
InChIKeyATRBCMQLIQFWMG-UHFFFAOYSA-N
MW414.42 g/mol
LogP4.76
Rot. Bonds6

About 3-cyano-4-[4-(3-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid

3-cyano-4-[4-(3-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid (PubChem CID 22179695) has the molecular formula C23H18N4O4 and a molecular weight of 414.42 g/mol. Its IUPAC name is 3-cyano-4-[4-(3-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid.

Molecular Properties

Compound Name3-cyano-4-[4-(3-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid
PubChem CID22179695
Molecular FormulaC23H18N4O4
Molecular Weight414.42 g/mol
Exact Mass414.13
IUPAC Name3-cyano-4-[4-(3-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid
SMILESCOc1cccc(Oc2ccc(Nc3c(C#N)cnn4cc(C(=O)O)c(C)c34)cc2)c1
InChIInChI=1S/C23H18N4O4/c1-14-20(23(28)29)13-27-22(14)21(15(11-24)12-25-27)26-16-6-8-17(9-7-16)31-19-5-3-4-18(10-19)30-2/h3-10,12-13,26H,1-2H3,(H,28,29)
InChIKeyATRBCMQLIQFWMG-UHFFFAOYSA-N
XLogP4.76
TPSA108.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-cyano-4-[4-(3-methoxyphenoxy)anilino]-5-methylpyrrolo[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

Related Compounds

3-cyano-N,N,5-trimethyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxamide
CID 22179471
5-amino-3-cyano-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylic acid
CID 22179432
3-cyano-5-(methoxymethyl)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylic acid
CID 22179569
3-(carbamoylamino)-N-[3-cyano-4-[4-(3-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]benzamide
CID 22179594
[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamic acid
CID 22179455
4-[4-[2-(2-carboxypropan-2-yloxy)phenoxy]anilino]-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid
CID 22179677
methyl N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamate
CID 20791639
4-(4-tert-butylanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid
CID 22179651
3-cyano-5-methyl-4-(4-phenoxyanilino)-N-(2-pyrrolidin-1-ylethyl)pyrrolo[1,2-b]pyridazine-6-carboxamide
CID 22473168
copper;3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylic acid;methane;2-(2-methoxyethoxy)ethanol;5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-3-carbonitrile;oxocopper
CID 159248692
5-methyl-4-(4-phenoxyanilino)-6-(4-phenyl-1,4-diazepane-1-carbonyl)pyrrolo[1,2-b]pyridazine-3-carbonitrile
CID 143026399
3-cyano-N-(6-hydroxyhexyl)-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxamide
CID 22179707

Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-[4-(3-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid?
The IUPAC name of 3-cyano-4-[4-(3-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid (CID 22179695) is 3-cyano-4-[4-(3-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid.
What is the SMILES notation for 3-cyano-4-[4-(3-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid?
The canonical SMILES for 3-cyano-4-[4-(3-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid is COc1cccc(Oc2ccc(Nc3c(C#N)cnn4cc(C(=O)O)c(C)c34)cc2)c1.
What is the InChIKey of 3-cyano-4-[4-(3-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid?
The InChIKey is ATRBCMQLIQFWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O4/c1-14-20(23(28)29)13-27-22(14)21(15(11-24)12-25-27)26-16-6-8-17(9-7-16)31-19-5-3-4-18(10-19)30-2/h3-10,12-13,26H,1-2H3,(H,28,29).
What are the key properties of 3-cyano-4-[4-(3-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid?
3-cyano-4-[4-(3-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid has a molecular weight of 414.42 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-[4-(3-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid is sourced from PubChem (CID 22179695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).