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

C20H20N4O2 — CID 22179651

IUPAC4-(4-tert-butylanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid
SMILESCc1c(C(=O)O)cn2ncc(C#N)c(Nc3ccc(C(C)(C)C)cc3)c12
InChIInChI=1S/C20H20N4O2/c1-12-16(19(25)26)11-24-18(12)17(13(9-21)10-22-24)23-15-7-5-14(6-8-15)20(2,3)4/h5-8,10-11,23H,1-4H3,(H,25,26)
InChIKeyYKKHWZIGXZJXRR-UHFFFAOYSA-N
MW348.41 g/mol
LogP4.25
Rot. Bonds3

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

4-(4-tert-butylanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid (PubChem CID 22179651) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is 4-(4-tert-butylanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid.

Molecular Properties

Compound Name4-(4-tert-butylanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid
PubChem CID22179651
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name4-(4-tert-butylanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid
SMILESCc1c(C(=O)O)cn2ncc(C#N)c(Nc3ccc(C(C)(C)C)cc3)c12
InChIInChI=1S/C20H20N4O2/c1-12-16(19(25)26)11-24-18(12)17(13(9-21)10-22-24)23-15-7-5-14(6-8-15)20(2,3)4/h5-8,10-11,23H,1-4H3,(H,25,26)
InChIKeyYKKHWZIGXZJXRR-UHFFFAOYSA-N
XLogP4.25
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-[2-(2-carboxypropan-2-yloxy)phenoxy]anilino]-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid
CID 22179677
3-cyano-4-[4-(3-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid
CID 22179695
3-cyano-5-methyl-4-[4-[2-[2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxopropan-2-yl]oxyphenoxy]anilino]pyrrolo[1,2-b]pyridazine-6-carboxylic acid
CID 22179486
3-cyano-N,N,5-trimethyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxamide
CID 22179471
4-(2-chloro-4-iodoanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid
CID 22179502
3-cyano-4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid
CID 22179531
ethyl 3-cyano-4-[4-[cyano(phenyl)methyl]anilino]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate
CID 21025107
5-amino-3-cyano-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylic acid
CID 22179432
3-cyano-5-methyl-4-(4-phenoxyanilino)-N-(2-pyrrolidin-1-ylethyl)pyrrolo[1,2-b]pyridazine-6-carboxamide
CID 22473168
[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamic acid
CID 22179455
5-methyl-4-(4-phenoxyanilino)-6-(4-phenyl-1,4-diazepane-1-carbonyl)pyrrolo[1,2-b]pyridazine-3-carbonitrile
CID 143026399
3-cyano-5-(methoxymethyl)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylic acid
CID 22179569

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid?
The IUPAC name of 4-(4-tert-butylanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid (CID 22179651) is 4-(4-tert-butylanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid.
What is the SMILES notation for 4-(4-tert-butylanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid?
The canonical SMILES for 4-(4-tert-butylanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid is Cc1c(C(=O)O)cn2ncc(C#N)c(Nc3ccc(C(C)(C)C)cc3)c12.
What is the InChIKey of 4-(4-tert-butylanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid?
The InChIKey is YKKHWZIGXZJXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-12-16(19(25)26)11-24-18(12)17(13(9-21)10-22-24)23-15-7-5-14(6-8-15)20(2,3)4/h5-8,10-11,23H,1-4H3,(H,25,26).
What are the key properties of 4-(4-tert-butylanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid?
4-(4-tert-butylanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid has a molecular weight of 348.41 g/mol, XLogP of 4.25, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid is sourced from PubChem (CID 22179651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).