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

C23H18N4O4 — CID 22179569

IUPAC3-cyano-5-(methoxymethyl)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylic acid
SMILESCOCc1c(C(=O)O)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12
InChIInChI=1S/C23H18N4O4/c1-30-14-20-19(23(28)29)13-27-22(20)21(15(11-24)12-25-27)26-16-7-9-18(10-8-16)31-17-5-3-2-4-6-17/h2-10,12-13,26H,14H2,1H3,(H,28,29)
InChIKeyPWMOQVVFKXGRQF-UHFFFAOYSA-N
MW414.42 g/mol
LogP4.59
Rot. Bonds7

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

3-cyano-5-(methoxymethyl)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylic acid (PubChem CID 22179569) has the molecular formula C23H18N4O4 and a molecular weight of 414.42 g/mol. Its IUPAC name is 3-cyano-5-(methoxymethyl)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylic acid.

Molecular Properties

Compound Name3-cyano-5-(methoxymethyl)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylic acid
PubChem CID22179569
Molecular FormulaC23H18N4O4
Molecular Weight414.42 g/mol
Exact Mass414.13
IUPAC Name3-cyano-5-(methoxymethyl)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylic acid
SMILESCOCc1c(C(=O)O)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12
InChIInChI=1S/C23H18N4O4/c1-30-14-20-19(23(28)29)13-27-22(20)21(15(11-24)12-25-27)26-16-7-9-18(10-8-16)31-17-5-3-2-4-6-17/h2-10,12-13,26H,14H2,1H3,(H,28,29)
InChIKeyPWMOQVVFKXGRQF-UHFFFAOYSA-N
XLogP4.59
TPSA108.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-amino-3-cyano-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylic acid
CID 22179432
3-cyano-4-[4-(3-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid
CID 22179695
3-cyano-N,N,5-trimethyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxamide
CID 22179471
[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamic acid
CID 22179455
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-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
3-cyano-N-(6-hydroxyhexyl)-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxamide
CID 22179707
3-cyano-N-[3-(dimethylamino)propyl]-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxamide
CID 20791559
1-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]-3-methylurea
CID 22179674
2-acetamido-N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]acetamide
CID 20791656
4-[4-[2-(2-carboxypropan-2-yloxy)phenoxy]anilino]-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid
CID 22179677

Frequently Asked Questions

What is the IUPAC name of 3-cyano-5-(methoxymethyl)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylic acid?
The IUPAC name of 3-cyano-5-(methoxymethyl)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylic acid (CID 22179569) is 3-cyano-5-(methoxymethyl)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylic acid.
What is the SMILES notation for 3-cyano-5-(methoxymethyl)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylic acid?
The canonical SMILES for 3-cyano-5-(methoxymethyl)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylic acid is COCc1c(C(=O)O)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12.
What is the InChIKey of 3-cyano-5-(methoxymethyl)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylic acid?
The InChIKey is PWMOQVVFKXGRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O4/c1-30-14-20-19(23(28)29)13-27-22(20)21(15(11-24)12-25-27)26-16-7-9-18(10-8-16)31-17-5-3-2-4-6-17/h2-10,12-13,26H,14H2,1H3,(H,28,29).
What are the key properties of 3-cyano-5-(methoxymethyl)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylic acid?
3-cyano-5-(methoxymethyl)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylic acid has a molecular weight of 414.42 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-5-(methoxymethyl)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylic acid is sourced from PubChem (CID 22179569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).